{"paper_id":"4c1f0b3c-d0ea-4a52-8ada-07abbf662dbe","body_text":"Molecular Structure, Spectroscopic Characterization, and Nonlinear Optical Properties of 4-Hydroxycoumarin: A DFT Approach | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Molecular Structure, Spectroscopic Characterization, and Nonlinear Optical Properties of 4-Hydroxycoumarin: A DFT Approach Hema Hema, Nisha Fatma, Tara Bhatt This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8112972/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The present work focusses on computational analysis of the molecular structure, spectroscopic, natural bonding orbital (NBO) and the NLO (non-linear optical) properties of 4-hydroxycoumarin (4HC). With the help of computation DFT and TD-DFT study, the geometrical parameters, molecular orbitals (MOs), electrostatic potential, reactivity parameters and thermodynamic properties of 4-hydroxycumarine (4HC) was explored. Also, the absorption and emission spectra of 4HC in certain polar protic, polar aprotic and non-polar solvents and in gas phase were estimated using TD-DFT method. Theoretically calculated absorption in different solvent lies in 268 to 271 nm range and while the emission lies in 313 nm – 319 nm range depending on the environment. The natural bonding orbital (NBO) and the NLO (non-linear optical) properties including polarizability, first-order hyperpolarizability and dipole moment were also computed. The photophysical behaviour of 4HC is attributed to both specific and non-specific solute-solvent interactions. In this article, Pockel, dc-Kerr, ESHG (electric field induced second harmonic generation), degenerate four-wave mixing coefficients and nonlinear refractive indices from the first and second order hyperpolarizability calculations at Nd:YAG Laser wavelength is reported. DFT and TD-DFT Natural bonding orbital (NBO) and NLO (nonlinear optical) properties Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 1. Introduction Coumarins are the phytochemicals, which belongs to the family of benzopyrone, that display interesting pharmacological properties[ 1 ]. Coumarins possess anti-inflammatory, antiallergic, hepatoprotective, antiviral, anticarcinogenic and anticoagulant activities. They also constitute an important group of organic compounds that are used as bio/ chemo sensors, laser dyes, pesticides, additives to cosmetics, as optical brightening agents, fluorescent markers and dispersed fluorescent and laser dyes[ 2 – 7 ]. Due to their inherent physicochemical and photophysical characteristics such as reasonable relative ease of synthesis, coumarin derivatives have been extensively investigated for electronic and photonic applications such as charge-transfer complexes, laser dyes, fluorescence whiteners, solar energy collectors, and non-linear optical materials[ 8 , 9 ]. Coumarins, in particular the hydroxycoumarins (HCs), are well-known natural products, but they also occur in areas as diverse as sun screen formulations, laser dyes, pesticides, etc[ 6 ]. Hydroxycoumarin has several advantages due to its versatile chemical structure and biological properties. 4-hydroxycoumarin is a key precursor in organic synthesis, used in various pharmacological and physiological applications and can be modified to create a wide range of bioactive compounds such as anticoagulants, anticancer agents, antimicrobial agents, anti-inflammatory agent. 4HC and its derivatives possess fluorescent properties and used as fluorescent probes, optical brighteners and laser dyes[ 10 ]. Due to the diverse application of hydroxycoumarins several researchers have studied the photophysical behaviour of positional substituents of hydroxy-coumarin. Aaron et al. [ 11 ] observed the absorption and emission of some hydroxy substituted coumarins including 4HC and evaluated the dipole moment of the ground and first excited singlet-state using Bakhshiev, Kawski-Chamma-Viallet, McRae, and Suppan correlations. The first excited singlet-state dipole moments of the coumarins are noticeably higher than the corresponding ground-state values, indicating a substantial redistribution of the w-electron densities resulting in a more polar excited state. Similarly S. Kumar et al. [ 12 ] also used Solvatochromic shift method to determine excited state dipole moment experimentally for a set of 7-hydroxycumarine derivatives. The increase in dipole moment upon excitation has been explained in terms of the nature of emitting state and resonance structure. Fatima et al. [ 13 ] studied the effect of solvent polarity on the HOMO-LUMO gap of 7-hydroxycumarine which is reflected on the absorption and emission spectra of the compound. Moriya et al. [ 14 ] studied 7-hydroxycumarin absorption and emission in different solvents. On the basis of the solvent-dependent fluorescence of the fluorophores, they classified solvents into several groups: hydroxylic solvents, non-hydroxylic solvents with low dielectric constants, and those with high dielectric constants. In the hydroxylic solvent, protonation, deprotonation, and tautomerization were the main reactions, while in the non-hydroxylic solvent the formation of hydrogen bonding and ion pairs was essential. Some research groups have performed Quantum chemical studies on to evaluate excited state geometries of several hydroxycoumarins[ 13 , 14 ] Jacquemin et al. [ 15 ] have performed the configuration interaction singles (CIS) and TD-DFT study of excited-state structures of several hydroxy coumarin dyes. Cerón-Carrasco and his research group [ 16 ], investigated the solvatochromic effects on the optical spectra of a typical hydroxy coumarin using TDDFT approach, considering its enol, keto, anionic and cationic forms. It has been the solvent response due which there was large increase in dipole moment upon excitation while hydrogen bonds tune both absorption and emission energies. In recent years many scholars studied NLO and NBO properties of many compounds [ 17 – 19 ] as these properties are important for their practical uses. NLO properties like hyperpolarizability is curtail for various application including telecommunication, and optical computing, for materials used in optical devices. NBO properties provides a detailed understanding of molecular structure and electronic interactions. It helps identify charge transfer, hyperconjugative interactions and other factors that contribute to NLO behaviour. Organic materials are found to possess superior second order nonlinear optical properties compared to the more traditional inorganic materials. This property together with the inherent ultrafast response time and enumerable structural variations of organic materials have drawn sizeable amount of research interest in organic nonlinear optical (NLO) materials. Molecules that show asymmetric polarization induced by electron donor and acceptor groups in pi-electron conjugated molecules are candidates for electro optic and NLO applications, such as frequency doubling or second harmonic generation (SHG) [ 20 ]. Theoretical calculations, like DFT are used to predict these properties, helping researchers design and optimize materials for specific applications. Considering the importance of 4HC as biological and photochemical active probe, it is necessary to investigate the information about its structural and photophysical behaviour. Therefore, this research work emphasizes on understanding the molecular properties of 4-hydroxycumarine and the effect of solvents on its electronic transitions. This study utilizes the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to determine the spectral behaviour and photophysical properties such as the natural bonding orbital (NBO) and the NLO (non-linear optical) properties (polarizability, first-order hyperpolarizability and dipole moment) of 4-hydroxycumarin. 2. Experimental and methods 2.1. Computational method details Quantum-chemical calculations were performed using GAUSSIAN 09 programme package [ 21 ] and molecular structure of 4HC was drawn in GAUSS-VIEW 5.0 [ 22 ]. For the geometry optimization and to calculate the vertical transition and ground state dipole moment ( \\(\\:{\\mu\\:}_{g}\\) ), of 4-hydroxycoumarin (4HC), Density functional theory (DFT)[ 23 ] with the Hybrid Becke3-Lee-Yang-Parr (B3LYP) functional [ 24 , 25 ] and the standard basis set 6-311 + + G(d,p)[ 26 ], was opted. Excited state dipole moment was performed using a TD-DFT [ 27 , 28 ] level of theory. Additionally, various molecular properties such as the energy of the Highest Occupied Molecular Orbital (HOMO) and of the Lowest Unoccupied Molecular orbital (LUMO), electrostatic potential (ESP) map, natural bonding orbital (NBO), nonlinear optical (NLO) properties and reactivity parameters. etc., have been estimated. Absorption and emission spectra were estimated with the TD-DFT approach with the hybrid exchange–correlation functional named CAM-B3LYP [ 29 ]. It combines the hybrid qualities of B3LYP and the long-range correction[ 30 ]. The solvent effect has been considered using an integral equation formalism version of the polarizable continuum model (IEF-PCM). Non-linear optical (NLO) properties- static dipole polarizability (α), first-order hyperpolarizability (β) and second-order hyperpolarizability (γ) values of 4HC were calculated using density functional theory (DFT) at B3LYP/ 6-311 + + G(d,p) level of theory. The calculations of the frequency-dependent second hyperpolarizabilities for the (static) electric field induced second harmonic generation (ESHG) [ γ (-2 ω ; ω , ω , 0)] of 4HC molecule by DFT method was performed by numerical differentiation of the second harmonic generation (SHG) [ β (-2 ω ; ω , ω )] with respect to static electric fields. The DFT calculations of the ESHG second hyperpolarizabilities [ γ (-2 ω ; ω , ω , 0)] of 4HC molecule was performed for the Nd:YAG laser frequency ω = 0.04282270 a.u. (corresponding to wavelength λ = 1064 nm). 3. Results and Discussion a) Molecular geometry and Thermodynamic functions : Geometry optimization is an important step in computational chemistry that involves finding the most stable structure or lower-energy configuration of a molecule. The molecule 4-hydroxycumarine (4HC) was optimized by utilizing the DFT method with B3LYP functional and 6-311 + + G(d,p) basis set. The optimized geometric form corresponding to the local minima without imaginary frequency were confirmed using frequency calculations. Figure 1 represents the optimized structure of 4HC in gas phase. The bond lengths of 4HC (gas phase) in ground and excited state are tabulated in Table 1 . In excited state, the bond O1-C5, O1-C12, C5-C8, C6-C9, C7-C10, C8-C11 get elongated while the bond C9-C12, O3-C12 and C10-C11 get shorten. Georgieva et al. [ 31 ] also reported the same behaviour of 7-hydroxy-4-methylcoumarin (7H4MC) in the gas phase when it shows deprotonation behaviour. Mir [ 32 ] reported the ground state bond lengths of coumarin in gas phase and compared them with experimental values and found that they are in close agreement with each-other. Table 1 Optimized bond lengths of 4HC in the gas phase in the ground state (S 0 ) and excited state (S 1 ) Bond Bond-length (Å) R ( \\(\\:{\\varvec{S}}_{\\varvec{o}}\\) ) Bond-length (Å) R ( \\(\\:{\\varvec{S}}_{1}\\) ) O1-C5 1.3614 1.2982 O1-C12 1.4006 1.7559 O2-C6 1.3516 1.3694 O2-H18 0.9650 0.9629 O3-C12 1.2032 1.1809 C4-C5 1.4039 1.4408 C4-C6 1.4463 1.4389 C4-C7 1.4048 1.3824 C5-C8 1.3951 1.4260 C6-C9 1.3572 1.4026 C7-C10 1.3853 1.4337 C7-H13 1.0823 1.0828 C8-C11 1.3877 1.4020 C8-H14 1.0826 1.0832 C9-C12 1.4471 1.3810 C9-H15 1.0830 1.0853 C10-C11 1.4013 1.3848 C10-H16 1.0831 1.0833 C11-H17 1.0839 1.0824 The theoretically computed HOMO-LUMO energy levels are represented in Fig. 2 . The HOMO, LUMO energies and band gap (ΔE) of the 4HC molecule are calculated as -6.82 eV, -2.08 eV and 4.75 eV respectively in the gas phase. Energy Gap increases with increasing solvents polarity. Charge density of 4HC in HOMO is located near oxygen of carbonyl group (C = O), whereas in LUMO charge density shifts to the center of adjacent rings of coumarin moiety.Mir et al. [ 32 ] reported the experimental band gap of coumarin in DMSO is 4.755 eV. Thermodynamic properties are the characteristics that describe and ensure the thermal stability of a molecule. The thermodynamic parameters of 4HC such as total energy ( \\(\\:{E}_{total}\\) )), specific heat capacity ( \\(\\:{C}_{V}\\) ), entropy (S) etc. were estimated using frequency calculations by employing B3LYP/6-311 + + G(d,p) theory at 298 K in the ground state (GS) and tabulated in Table 2 . Table 2 Thermodynamic parameters of 4HC by employing B3LYP/6-311 + + G(d,p) at 298 K Thermodynamic Parameters (298 K) 4HC SCF energy (kcal.mol -1 ) 359.19 Total energy, thermal ( \\(\\:{E}_{total}\\) ) (kcal.mol -1 ) 87.90 Zero-point vibrational energy ( \\(\\:{E}_{o}\\) ) (kcal.mol -1 ) 82.33 Entropy (S) (cal.mol -1 .K -1 ) 92.39 Specific heat ( \\(\\:{C}_{V}\\) ) (cal.mol -1 K -1 ) 35.72 Vibrational energy ( \\(\\:{E}_{Vib}\\) ) (kcal.mol -1 ) 86.13 Rotational constants (GHz) A 1.61 B 0.88 C 0.57 Dipole moment (Debye) \\(\\:{\\mu\\:}_{x}\\) -0.03 \\(\\:{\\mu\\:}_{y}\\) 4.76 \\(\\:{\\mu\\:}_{z}\\) 0.00 \\(\\:{\\mu\\:}_{total}\\) 4.76 Table 3 Thermodynamic properties of 4HC at different temperatures calculated by DFT/B3LYP/6-311 + + G(d,p) method Temperature (K) Total energy, thermal (kcal.mol − 1 ) Entropy (S) (cal.mol − 1 .K − 1 ) Specific heat (cal.mol − 1 .K − 1 ) 50 82.66 58.14 8.06 100 83.18 66.44 12.56 200 84.98 79.85 23.84 300 87.97 92.63 35.94 400 92.12 105.07 46.80 500 97.26 116.95 55.69 600 103.20 128.11 62.72 700 109.76 138.52 68.29 800 116.82 148.20 72.75 900 124.28 157.22 76.41 1000 132.08 165.65 79.43 The heat capacity at constant volume ( \\(\\:{\\text{C}}_{\\text{V}}\\) ), total thermal energy ( \\(\\:{\\text{E}}_{\\text{T}\\text{h}}\\) ) and entropy (S) at different temperatures have been calculated by the same approach to reveal the temperature dependency of these thermodynamic properties and are reported in Table 3 . The temperature dependence of \\(\\:\\text{S},\\:\\:{\\text{C}}_{\\text{V}}\\:\\text{a}\\text{n}\\text{d}\\:\\:{\\text{E}}_{\\text{T}\\text{h}}\\) for 4HC is shown in Fig. 3 along with polynomial (quadratic) fitting. Figure 3 shows that on increasing the temperature from 50 to 1000 K, \\(\\:\\text{S},\\:\\:{\\text{C}}_{\\text{V}}\\:\\text{a}\\text{n}\\text{d}\\:\\:{\\text{E}}_{\\text{T}\\text{h}}\\) all are increasing because the molecular vibrational intensities increase with temperature. The obtained thermodynamic parameters vs. temperature were fitted using Quadratic formulas and the resulting fitted regression parameters ( \\(\\:{\\text{R}}_{\\text{a}\\text{d}\\text{j}}\\) ) is all equal to 0.99 for all three parameters i.e. \\(\\:\\text{S},\\:\\:{\\text{C}}_{\\text{V}}\\:\\text{a}\\text{n}\\text{d}\\:\\:{\\text{E}}_{\\text{T}\\text{h}}\\) . The corresponding fitting equations for 4HC are as follows, $$\\:{\\text{E}}_{\\text{T}\\text{h}}=81.36+1.25\\times\\:{10}^{-2}\\text{T}+3.89\\times\\:{10}^{-5}{\\text{T}}^{2},\\:\\:{\\text{R}}_{\\text{a}\\text{d}\\text{j}}^{2}=0.99$$ $$\\:{\\text{C}}_{\\text{V}}=-0.32+14.12\\times\\:{10}^{-2}\\text{T}-6.16\\times\\:{10}^{-5}{\\text{T}}^{2},\\:{\\:\\:\\:\\:\\:\\:\\:\\text{R}}_{\\text{a}\\text{d}\\text{j}}^{2}=0.99$$ $$\\:\\text{S}=51.35+14.83\\times\\:{10}^{-2}\\text{T}-3.40\\times\\:{10}^{-5}{\\text{T}}^{2},\\:\\:\\:\\:\\:\\:{\\:\\:\\:\\:\\text{R}}_{\\text{a}\\text{d}\\text{j}}^{2}=0.99$$ b) Global Reactivity Parameter : Global reactivity parameters such as ionization potential (IP), chemical potential (µ), electron affinity (EA), electronegativity (χ), electrophilicity index (ω), electron-donating (ɷ−) and electron-accepting (ɷ+) power and hardness (η) are crucial in exploring the chemical reactivity of molecules in different surroundings and getting certain features associated with the reactions. Reactivity parameters are calculated using HOMO and LUMO energies as per Koopman’s theorem[ 33 ]. The value of ionization potential (IP) indicates that 4HC have electrophilic behavior while chemical potential (µ) indicate it is chemically active molecule. Table 4 Global reactivity descriptors for 4HC calculated at TD-DFT/B3LYP/ 6-311 + + G (d, p) level of theory Parameters (eV) 4HC HOMO -6.82 LUMO -2.08 Energy gap (∆E) 4.74 Ionization Potential (IP) = -HOMO 6.82 Electron Affinity (EA) = -LUMO 2.08 Electronegativity (χ) = \\(\\:\\:\\frac{IP+EA}{2}\\) 4.45 Chemical Potential (µ) = - χ -4.45 Chemical Hardness(η) = \\(\\:\\frac{IP-EA}{2}\\) 2.37 Electrophilicity (ω) = \\(\\:\\:\\frac{{\\mu\\:}^{2}}{2\\eta\\:}\\) 4.18 Electron accepting power (ɷ+) = \\(\\:\\frac{{\\left(IP+3EA\\right)}^{2}}{16\\left(IP-EA\\right)}\\) 2.25 Electron donating power (ɷ−) = \\(\\:\\frac{{\\left(3IP-EA\\right)}^{2}}{16\\left(IP-EA\\right)}\\) 4.45 Softness (σ) (eV − 1 ) = \\(\\:\\frac{1}{2\\eta\\:}\\) 0.21 c) Molecular electrostatic potential (MEP) map The Molecular Electrostatic Potential (MEP) is an important concept in computation chemistry to analyze the nucleophilic and electrophilic sites of the molecule and to understand the reactivity of the molecule [ 34 ]. The MEP map is usually represented as a colour-coded map, where different colours represent different electrostatic potentials. Orange to red is the region with the most negative electrostatic potential, and sky blue to blue is the region with the most positive potential. The MEP map of 4HC was generated using the DFT/B3LYP/6-311 + + G(d,p) level of theory and is shown in Fig. 4 with a color range of -7.871 \\(\\:\\times\\:{10}^{-2}\\) a.u. to 7.871 \\(\\:\\times\\:{10}^{-2}\\) a.u. In Fig. 4 , the maximum yellow color region (maximum negative electrostatic potential) mainly around the oxygen atom (O3) of carbonyl group, it is electron-rich and preferred region for an electrophilic attack [ 35 ]. The blue color region; positive electrostatic potential is mainly over the hydrogen atom (H18) of OH group, which is electron- predominant area of a nucleophilic attack. The MEP map is very convenient in the exploration of biological recognition mechanisms and intermolecular hydrogen bonding interactions [ 36 ]. d) Spectral Analysis: Solvatochromic Study The effect of solvent polarity on the absorption and emission of the chosen was examined by calculating absorption and emission using IEFPCM model along with the TD-DFT calculations utilizing CAM-B3LYP functional at 6-311 + + G(d,p) basis. In the present study, water, ethanol (EtOH), methanol (MeOH), dimethyl-sulfoxide (DMSO), acetonitrile (ACN), tetrahydrofuran (THF), benzene, toluene, and cyclohexane solvents were selected for the spectral analysis. Theoretically calculated vertical transitions, corresponding excitation energy, oscillator strength (OS) and contributions in gas phase are summarized in Table 5 . The strongest absorption band with S0→S1 as most probable transition appears at 269 nm in the gas phase. Table 5 Excited-state properties - calculated electronic transition energies and corresponding oscillator strengths of the low-lying singlet excited states of 4HC using TD-DFT/ 6-311 + + G(d,p) level of theory. Electronic Transition Energy (eV) \\(\\:{\\varvec{\\lambda\\:}}_{\\varvec{a}\\varvec{b}\\varvec{s}}\\) (nm) Oscillator strength Contribution CI% \\(\\:{S}_{0}\\to\\:{S}_{1}\\) 4.6125 269 0.1542 H→L 86% \\(\\:{S}_{0}\\to\\:{S}_{2}\\) 5.1173 242 0.1418 H \\(\\:-\\) 1→L 69% \\(\\:{S}_{0}\\to\\:{S}_{3}\\) 5.3437 232 0.0000 H \\(\\:-2\\) →L 71% Figure 5 displays the simulated UV–Vis spectra of 4HC in the selected solvents as well as in the gas phase. The main electronic transition band of 4HC in the UV–vis region is found to be between 268 nm to 271 nm depending on the solvents. The absorption spectra depend on the polarity of the solvent used. To authenticate the computed spectral properties, the theoretically calculated results were compared with the previously reported work done by Aaron et al. [ 11 ]. They reported that the ground state dipole moment of 4HC is 5.0 D while that of excited state is 7.04 D and 4HC shows multiband absorption in the region 260–314 nm in different solvents. In all solvents there is a peak around 290 nm. The theoretically calculated results correlate well with the experimental results. For the emission spectra, the optimization of the lowest excited state (S1) of 4HC in the gas phase and in solvents was performed using the TD-DFT approach. The obtained results are listed in Table 6 . The change in transition dipole moments ( \\(\\:{\\varDelta\\:\\mu\\:}_{12}\\) ) between the excited singlet and ground state of 4HC in various solvents were calculated using the following relation [ 37 ] and are tabulated in Table 6 . $$\\:{\\varDelta\\:\\mu\\:}_{12}^{2}=\\frac{f}{4.72\\times\\:{10}^{-7}\\times\\:{E}_{max}}\\:\\:$$ Where \\(\\:{E}_{max}\\) is the maximum energy of absorption in cm -1 and \\(\\:f\\) is the oscillator strength. The transition dipole moment dictates whether a transition between two quantum states is possible and, if so, how likely (intense) that transition will be. It quantifies the coupling between a molecule (or atom) and the electric field of incident electromagnetic radiation (light). a transition dipole moment of 2.9⁓3.0 D signifies a strong, highly allowed spectroscopic transition due to a large, effective quantum mechanical change in charge distribution. The wavelength of emission maximum was found to depend on the solvent polarity as represented in Table 6 and vary from 311 to 319 nm on increasing the solvent polarity. In gaseous phase it is found to be 312 nm. The first excited singlet-state dipole moment of 4HC in different solvents is higher than the corresponding ground-state values (Table 6 ), indicating a substantial redistribution of the π-electron densities resulting in a more polar excited state. Aaron et al. [ 11 ] reported the experimental emission of 4HC at 370 nm, 390 nm and 395 nm in ethanol, ACN and in DMSO respectively. The emission peak calculated in the present work shows a variation from the experimentally reported results. The variation in experimental and theoretical result of emission spectra may be because of experimental observations depend on various physical parameters such as solute-solvent interaction, temperature of the surroundings, concentration of solute and hydrogen bonding ability of solvents, etc., whereas in computational calculations solute–solvent interactions are not considered. The theoretically calculated Stokes-Shift is related to solvent polarity function. For present study Lippert-Mataga polarity function ( \\(\\:F\\left(\\epsilon\\:,n\\right)\\) ) [ 38 ] was utilized. $$\\:F\\left(\\epsilon\\:,n\\right)=\\left[\\frac{\\epsilon\\:-1}{2\\epsilon\\:+1}-\\frac{{n}^{2}-1}{{2n}^{2}+1}\\right]$$ Where ε being the static dielectric constant and n the refractive index of the solvent. The larger the polarity of solvent, larger the Stokes-shift i.e. spectra show red shift with increasing polarity (Fig. 6 ). Table 6 Computationally calculated spectral parameters of 4HC in the ground and excited-state in the gas phase and in different solvents Solvents Ground State \\(\\:{\\varvec{\\mu\\:}}_{\\varvec{g}}\\) (D) Excited State \\(\\:{\\varvec{\\mu\\:}}_{\\varvec{e}}\\) (D) HOMO (eV) LUMO (eV) ΔE (eV) \\(\\:{\\varvec{\\lambda\\:}}_{\\varvec{a}\\varvec{b}\\varvec{s}}\\) (nm) \\(\\:{\\varvec{\\lambda\\:}}_{\\varvec{e}\\varvec{m}\\varvec{i}}\\) (nm) Excitation energy (eV) Oscillator strength f Transition Dipole moment ꚍ (ns) LHE Stokes shift (cm -1 ) Cyclohexane 5.5316 5.6244 -8.22 -0.80 7.41 271 313 4.58 0.2400 2.92 4.6 0.42 5003.94 Benzene 5.6381 5.7532 -8.22 -0.80 7.42 271 313 4.58 0.2530 2.99 4.4 0.44 4998.72 Toluene 5.6766 5.8001 -8.22 -0.80 7.42 271 314 4.58 0.2529 2.99 4.4 0.44 5021.82 THF 6.3868 6.7016 -8.24 -0.81 7.43 269 317 4.60 0.2469 2.95 4.4 0.43 5545.34 Acetonitrile 6.7386 7.1855 -8.26 -0.82 7.44 268 319 4.62 0.2444 2.94 4.4 0.43 5876.54 DMSO 6.7628 7.2176 -8.26 -0.82 7.44 269 319 4.61 0.2583 3.02 4.2 0.45 5828.17 Methanol 6.7291 7.1729 -8.26 -0.82 7.44 268 319 4.62 0.2413 2.92 4.5 0.43 5883.53 Ethanol 6.6950 7.1277 -8.25 -0.81 7.44 269 318 4.62 0.2469 2.95 4.4 0.43 5822.43 Water 6.7944 7.2595 -8.26 -0.82 7.44 268 319 4.62 0.2433 2.93 4.4 0.43 5938.24 The fluorophores that possess charge transfer characteristics are very useful in optoelectronic devices and are greatly influenced by the radiative (or excited state) lifetime. It is expected that fluorophores with considerably longer lifetimes will demonstrate effective electron injection and charge transfer. The radiative lifetime of the fluorophore is calculated by using the Eq. [ 39 ]- $$\\:{\\tau\\:}_{o}=\\frac{1.5}{f\\times\\:{\\upsilon\\:}_{abs}^{2}\\left({cm}^{-1}\\right)}$$ where \\(\\:{\\upsilon\\:}_{abs}\\) is the absorption wavenumber and \\(\\:f\\) is the oscillator strength. The radiative life-time of 4HC in different solvent vary from 4.2 to 4.6 ns. This result is close to that reported by Silva et al. [ 40 ], the 4-HC has lifetime of the order of ns (0.026 ns to 10 ns). Light harvesting efficiency (LHE) predicts the ability of organic compounds to absorb photons and then inject photoexcited electrons into the conduction band of semiconductors [ 39 ]. LHE is estimated using the equation $$\\:LHE\\left(\\lambda\\:\\right)=1-{10}^{f}$$ The calculated values of LHE of 4HC (using theoretical values of OS) in different solvents have been found in the range of 0.42–0.45. The Light Harvesting Efficiency (LHE) of a molecule significantly influences the performance of organic solar cells (OSCs). A higher LHE directly increases the short-circuit current density (J SC ), which ultimately enhances the overall efficiency of the device[ 41 – 43 ]. For the molecule 4HC, the experimentally obtained LHE value in water is approximately 0.43. This relatively high LHE suggests that 4HC is an efficient light absorber, capable of converting 43% of the absorbed light energy into usable excited states that facilitate effective charge transfer. This characteristic makes 4HC a promising component for highly efficient OSCs. e) Non-linear optical (NLO) properties: - After geometry optimization, static dipole polarizability (α), first-order hyperpolarizability (β) and second-order hyperpolarizability (γ) values of 4HC was calculated using density functional theory (DFT) at B3LYP/ 6-311 + + G(d,p) level of theory. The value of hyperpolarizability is a measure of NLO activity of the molecular system. It is associated with intra-molecular charge transfer that is attributed to electron cloud movement through π-conjugated framework of electrons. The electron cloud is capable of interacting with an external electric field and is found to increase the asymmetric electronic distribution in either or both the ground and excited states, thus leading to an increased optical non-linearity [ 44 ]. First hyperpolarizability is a third rank tensor that can be described by a 3 ×3 × 3 matrix. The 27 components of the 3D matrix can be reduced to 10 components due to the Kleinman symmetry[ 45 ]. The components of hyperpolarizability are useful to understand charge delocalization in the molecule.The molecular polarizability and hyperpolarizability tensors related to the dipole moment induced in an isolated molecule by the applied electric field is given by [ 46 ], $$\\:\\mu\\:={\\mu\\:}_{o}+{\\alpha\\:}_{ij}{E}_{j}+{\\beta\\:}_{ijk}{E}_{j}{E}_{k}+{\\gamma\\:}_{ijkl}{E}_{j}{E}_{k}{E}_{l}$$ where, \\(\\:i,j,k,l\\) are the indices referring to the molecular coordinate system, \\(\\:{\\alpha\\:}_{ij}\\) is polarizability, \\(\\:{\\beta\\:}_{ijk}\\) and \\(\\:{\\gamma\\:}_{ijkl}\\) are the first- and second-order hyperpolarizability and \\(\\:{\\mu\\:}_{o}\\) static dipole moment. The polarizability \\(\\:{\\alpha\\:}_{total}\\) , first-order hyperpolarizability (β) and second order hyperpolarizability \\(\\:{\\gamma\\:}_{total}\\) are calculated using the x, y and z components from following equations [ 44 , 47 – 51 ]- $$\\:{\\alpha\\:}_{total}=\\frac{1}{3}\\left({\\alpha\\:}_{xx}+{\\alpha\\:}_{yy}+{\\alpha\\:}_{zz}\\right)$$ $$\\:{\\beta\\:}_{total}={\\left({{\\beta\\:}_{x}}^{2}+{{\\beta\\:}_{y}}^{2}+{{\\beta\\:}_{z}}^{2}\\right)}^{1/2}$$ Where, $$\\:{\\beta\\:}_{i}={\\beta\\:}_{iii}+{\\beta\\:}_{ijj}+{\\beta\\:}_{ikk}$$ Frequency dependent first-order hyperpolarizability(β \\(\\:\\left(\\omega\\:\\right)\\) ) $$\\:{\\beta\\:}_{total}\\left(\\omega\\:\\right)={\\left({{\\beta\\:}_{x}}^{2}\\left(\\omega\\:\\right)+{{\\beta\\:}_{y}}^{2}\\left(\\omega\\:\\right)+{{\\beta\\:}_{z}}^{2}\\left(\\omega\\:\\right)\\right)}^{1/2}$$ Where, $$\\:{\\beta\\:}_{i}={\\beta\\:}_{iii}(-\\omega\\:;\\omega\\:,0)+{\\beta\\:}_{ijj}(-\\omega\\:;\\omega\\:,0)+{\\beta\\:}_{ikk}(-\\omega\\:;\\omega\\:,0)$$ Second-order hyperpolarizability (γ) $$\\:{\\gamma\\:}_{total}=\\frac{1}{5}\\left({\\gamma\\:}_{xxxx}+{\\gamma\\:}_{yyyy}+{\\gamma\\:}_{zzzz}+2\\left({\\gamma\\:}_{xxyy}+{\\gamma\\:}_{xxzz}+{\\gamma\\:}_{yyzz}\\right)\\right)$$ The nonlinear optical properties such as electro optic Pockels effect (EOPE) \\(\\:\\beta\\:(-\\omega\\:;\\omega\\:,0)\\) , the Second Harmonic Generation of first hyperpolarizability (SHG) \\(\\:\\beta\\:(-2\\omega\\:;\\omega\\:,\\omega\\:)\\) , static \\(\\:\\gamma\\:(0;0.0.0)\\) , electric field induced second harmonic generation (ESHG) and dc Kerr effect static second hyperpolarizability are reported in Table 7 , Table 8 and Table 9 . Using the ESHG γ ( -2ω; ω, ω, 0) and dc Kerr static second hyperpolarizability γ (-ω; ω,0,0), the degenerate four wave mixing (DFWM) γ (-ω; ω, -ω, ω) and frequency dependent quadratic refractive index ( \\(\\:{n}_{2}\\) ) are calculated. $$\\:{\\gamma\\:}_{DFWM}(-\\omega\\:;\\omega\\:,-\\omega\\:,\\omega\\:)=\\frac{1}{3}\\gamma\\:(-2\\omega\\:;\\omega\\:,\\omega\\:,0)+\\gamma\\:(-\\omega\\:;\\omega\\:,\\text{0,0})-\\frac{1}{3}\\gamma\\:(0;0.0.0)$$ frequency dependent quadratic refractive index ( \\(\\:{n}_{2}\\) )[ 52 ]- $$\\:{n}_{2}({cm}^{2}/W)=8.28\\:\\times\\:{10}^{-23}\\times\\:{\\gamma\\:}_{DFWM}(a.u.)$$ Table 7 Polarizability (α) and first-order static hyperpolarizability (β) of 4HC computed using DFT/ B3LYP/6-311 + + G(d,p) level of theory Polarizability α (a.u.) 4HC First-order static hyperpolarizability β (a.u.) 4HC \\(\\:{\\alpha\\:}_{xx}\\) 145.93 \\(\\:{\\beta\\:}_{xxx}\\) -182.15 \\(\\:{\\alpha\\:}_{xy}\\) 23.60 \\(\\:{\\beta\\:}_{xxy}\\) -40.56 \\(\\:{\\alpha\\:}_{yy}\\) 145.26 \\(\\:{\\beta\\:}_{xyy}\\) 199.69 \\(\\:{\\alpha\\:}_{xz}\\) 0.00 \\(\\:{\\beta\\:}_{yyy}\\) 105.26 \\(\\:{\\alpha\\:}_{yz}\\) 0.00 \\(\\:{\\beta\\:}_{xxz}\\) 0.00 \\(\\:{\\alpha\\:}_{zz}\\) 58.86 \\(\\:{\\beta\\:}_{xyz}\\) 0.00 \\(\\:{\\alpha\\:}_{total}\\) (esu) 17.29 \\(\\:\\times\\:{10}^{-24}\\) \\(\\:{\\beta\\:}_{yyz}\\) 0.00 \\(\\:{\\beta\\:}_{xzz}\\) 46.02 \\(\\:{\\beta\\:}_{yzz}\\) 51.22 \\(\\:{\\beta\\:}_{zzz}\\) 0.00 \\(\\:{\\beta\\:}_{total}\\) (esu) 12.25 \\(\\:\\times\\:{10}^{-31}\\) Table 8 Frequency dependent First-order hyperpolarizability β: electro optic Pockels effect (EOPE) \\(\\:\\beta\\:(-\\omega\\:;\\omega\\:,0)\\) , the second harmonic generation of first hyperpolarizability (SHG) \\(\\:\\beta\\:(-2\\omega\\:;\\omega\\:,\\omega\\:)\\) of 4HC Frequency dependent First-order hyperpolarizability β (a.u.) \\(\\:\\varvec{\\beta\\:}(-\\varvec{\\omega\\:};\\varvec{\\omega\\:},0)\\) Frequency dependent First-order hyperpolarizability β (a.u.) \\(\\:\\varvec{\\beta\\:}(-2\\varvec{\\omega\\:};\\varvec{\\omega\\:},\\varvec{\\omega\\:})\\) \\(\\:{\\beta\\:}_{xxx}\\:\\) -194.73 \\(\\:{\\beta\\:}_{xxx}\\) -235.23 \\(\\:\\:\\:\\:{\\beta\\:}_{yxx}\\) -41.98 \\(\\:{\\beta\\:}_{yxx}\\) -50.96 \\(\\:{\\beta\\:}_{yyx}\\) 211.71 \\(\\:{\\beta\\:}_{zxx}\\) 0.00 \\(\\:{\\beta\\:}_{zxx}\\) 0.00 \\(\\:{\\beta\\:}_{xyx}\\) -28.92 \\(\\:{\\beta\\:}_{zyx}\\) 0.00 \\(\\:{\\beta\\:}_{yyx}\\) 239.63 \\(\\:{\\beta\\:}_{zzx}\\) 49.38 \\(\\:{\\beta\\:}_{zyx}\\) 0.00 \\(\\:{\\beta\\:}_{xxy}\\) -36.96 \\(\\:{\\beta\\:}_{xyy}\\) 237.61 \\(\\:{\\beta\\:}_{yxy}\\) 211.25 \\(\\:{\\beta\\:}_{yyy}\\) 115.77 \\(\\:{\\beta\\:}_{yyy}\\) 109.74 \\(\\:{\\beta\\:}_{zyy}\\) 0.00 \\(\\:{\\beta\\:}_{zxy}\\) 0.00 \\(\\:{\\beta\\:}_{xzx}\\) 0.00 \\(\\:{\\beta\\:}_{zyy}\\) 0.00 \\(\\:{\\beta\\:}_{yzx}\\) 0.00 \\(\\:{\\beta\\:}_{zzy}\\) 55.13 \\(\\:{\\beta\\:}_{zzx}\\) 53.97 \\(\\:{\\beta\\:}_{xxz}\\) 0.00 \\(\\:{\\beta\\:}_{xzy}\\) 0.00 \\(\\:{\\beta\\:}_{yxz}\\) 0.00 \\(\\:{\\beta\\:}_{yzy}\\) 0.00 \\(\\:{\\beta\\:}_{yyz}\\) 0.00 \\(\\:{\\beta\\:}_{zzy}\\) 60.27 \\(\\:{\\beta\\:}_{zxz}\\) 50.15 \\(\\:{\\beta\\:}_{xzz}\\) 56.52 \\(\\:{\\beta\\:}_{zyz}\\) 55.54 \\(\\:{\\beta\\:}_{yzz}\\) 61.60 \\(\\:{\\beta\\:}_{zzz}\\) 0.00 \\(\\:{\\beta\\:}_{zzz}\\) 0.00 \\(\\:{\\beta\\:}_{total}\\) (esu) 10.72 \\(\\:\\times\\:{10}^{-31}\\) \\(\\:{\\beta\\:}_{total}\\) (esu) 12.05 \\(\\:\\times\\:{10}^{-31}\\) Table 9 Some selected components of the static γ (-ω; ω,0,0) and frequency-dependent second order hyperpolarizability: dc Kerr static second hyperpolarizability- γ (-ω; ω,0,0) and ESHG- γ (-2ω; ω,0,0) of 4HC second-order hyperpolarizability γ (a.u.) 4HC \\(\\:\\varvec{\\gamma\\:}(0;0,\\:0,\\:0)\\) dc Kerr static second hyperpolarizability γ (-ω; ω,0,0) ESHG γ ( -2ω; ω, ω, 0) \\(\\:{\\gamma\\:}_{xxxx}\\) 46088.10 51378.00 64356.90 \\(\\:{\\gamma\\:}_{yyyy}\\) 19404.90 21219.40 24619.00 \\(\\:{\\gamma\\:}_{zzzz}\\) 14339.20 15440.20 16893.30 \\(\\:{\\gamma\\:}_{xxyy}\\) 11977.30 13513.00 16715.83 \\(\\:{\\gamma\\:}_{xxzz}\\) 7746.31 8579.28 10017.99 \\(\\:{\\gamma\\:}_{yyzz}\\) 6698.15 7369.44 8437.88 \\(\\:{\\gamma\\:}_{total}\\) 26535.14 29392.21 35242.52 \\(\\:{\\gamma\\:}_{total}\\) (esu) 13.36 \\(\\:\\times\\:{10}^{-36}\\) 14.80 \\(\\:\\times\\:{10}^{-36}\\) 17.75 \\(\\:\\times\\:{10}^{-36}\\) The polarizabilities and hyper polarizabilities are calculated in atomic units (a.u.), the calculated values have been converted into electrostatic units (esu) (α: 1a.u.= \\(\\:\\:0.1482\\:\\times\\:{10}^{-24}\\) esu, β: 1 a.u.= \\(\\:8.6393\\:\\times\\:{10}^{-33}\\) esu, γ: 1 a.u.= \\(\\:5.0367\\:\\times\\:{10}^{-40}\\) esu)[ 51 ]. The static hyperpolarizability (β) and polarizability(α) are presented in Table 7 . The frequency dependent first order hyperpolarizability (β) in Table 8 and second order hyperpolarizability is presented in Table 9 . The magnitude of the molecular hyperpolarizability (β) is one of important key factors in a NLO system. Urea is one of the prototypical molecules used in the study of the NLO properties of molecular systems and frequently used as a threshold value for comparative purposes. The computed first hyperpolarizability(β static ) of 4HC molecule is 12.25 \\(\\:\\times\\:{10}^{-31}\\) cm 5 /esu by B3LYP methods. Theoretically, the first-order hyperpolarizability(β) of 4HC molecule is higher than the magnitude of urea (β of urea is 4.5 \\(\\:\\times\\:{10}^{-31}\\) cm 5 /esu reported by Ledoux et al. [ 53 ]). Thus, this molecule might serve as a prospective building block for NLO materials. The dynamic γ static values for the title molecules is 17.75 \\(\\:\\times\\:{10}^{-36}\\) esu slightly higher than the cubic hyperpolarizability of para-nitroaniline (p-NA) (γ p-NA = 12.71×10 -36 esu) given in [ 54 ]. Thus, 4HC shows good NLO response. The degenerate four wave mixing (DFWM) γ (-ω; ω, -ω, ω) and frequency dependent quadratic refractive index ( \\(\\:{n}_{2}\\) ) values are 32294.67 au and \\(\\:2.674\\:\\times\\:{10}^{-18}\\:({cm}^{2}/W)\\) respectively for 4HC. Nonlinear refraction is a key nonlinear optical mechanism in isotropic media, including all gases, liquids, and a large class of solids. In dielectric media, nonlinear refraction causes an intensity-dependent increase of the index of refraction, which gives rise to spectral broadening and is the basis for nearly all femtosecond pulse compression mechanisms[ 52 ]. Natural bond orbital (NBO) analysis Natural bonding orbital (NBO) study provides an appropriate framework for investigating the transfer of charge and intra- or inter-molecular bonding in molecular systems[ 55 ]. The stable interaction between donor and acceptor involves the electron density delocalization of occupied and unoccupied NBOs [ 44 ]. The NBO analysis for 4HC at DFT/B3LYP/6-311G++(d,p) level of theory was performed in order to elucidate the conjugation, hyper-conjugation and delocalization of electron density within the molecule. The bond type, occupancy, electron density, hybridization and their corresponding characters of NBOs for 4HC are tabulated in Table 10 . The atom O is considered to be highly electro-negative as the Pc (polarization coefficient square) value is large. For example, the NBO σ(O1-C5) is established by the contribution of 67.86% of the electron density of the O1 and 32.14% of the C5 atom. This NBO is originated by the connection of sp 1.87 (P C = 0.82 and p-character: 65.09%) of the O1 atom and sp 3.14 (P C = 0.57 and p-character: 75.65%) of the C5 atom. The stabilization energy of a molecule in NBO study is calculated using second-order perturbation theory and is defined by the given equation: $$\\:{E}^{\\left(2\\right)}={q}_{i}\\frac{{\\left({F}_{ij}\\right)}^{2}}{{\\epsilon\\:}_{j}-{\\epsilon\\:}_{i}}$$ where, \\(\\:{E}^{\\left(2\\right)}\\) signifies stabilization energy, \\(\\:{q}_{i}\\) symbolizes orbital occupancy of the donor; ( \\(\\:{\\epsilon\\:}_{j},{\\epsilon\\:}_{i}\\) ) and \\(\\:{F}_{ij}\\) is the off diagonal and diagonal NBO Fock matrix elements[ 56 ]. The more the value of \\(\\:{E}^{\\left(2\\right)}\\) , the stronger is the association between electron acceptor and donor moieties and a higher degree of conjugation throughout the entire molecular system[ 17 , 57 ]. The stabilization energy for few donor-acceptor interactions was tabulated in Table 11 . The most significant NBOs are π(C6-C9) →π*(O3-C12), LP(O3) →π*(O1-C12), LP(O2) →π*(C6-C9) with stabilization energy 24.14, 38.23, 34.46 Kcal/mol respectively. When the donor–acceptor interactions arise within the molecular framework, the occupancies and energies of donor orbitals reduce and charge transfer interactions occur. The NBOs interactions probably arise because of the delocalization of π electrons from one NBO to another or delocalization of lone pair charge density and hence charge transfer interactions occur within the 4HC molecule, which stabilizes the molecular framework. Table 10 Bond type, occupancy, electron density, p character of significant natural atomic hybrid of the NBO of 4HC Bond (A-B) Occupancy EDA (%) EDB (%) Hybrid Atom p (%) σ(O1-C5) 1.99 67.86 32.14 0.82sp 1.87 +0.57sp 3.14 O1 65.09 C5 75.65 σ(O1-C12) 1.99 70.11 29.89 0.84sp 2.29 +0.55sp 3.06 O1 69.58 C12 75.13 σ(O2-C6) 1.99 66.98 33.02 0.81sp 1.82 +0.58sp 2.99 O2 64.54 C6 74.81 σ(O2-H18) 1.99 74.28 25.72 0.86sp 3.81 +0.51sp 0.00 O2 79.13 H18 0.12 σ(O3-C12) 1.99 64.45 35.55 0.80sp 1.43 +0.57sp 1.87 O3 58.84 C12 65.04 π(O3-C12) 1.98 69.32 30.68 0.83p 1.00 +0.55p 1.00 O3 99.87 C12 99.54 σ(C4-C5) 1.97 50.98 49.02 0.71sp 2.08 +0.70sp 1.66 C4 67.49 C5 62.45 π(C4-C5) 1.61 55.16 44.84 0.74p 1.00 +0.67p 1.00 C4 99.98 C5 99.97 σ(C4-C6) 1.97 50.68 49.32 0.71sp 2.18 +0.70sp 1.86 C4 68.48 C6 65.05 σ(C4-C7) 1.97 52.19 47.81 0.72sp 1.78 +0.69sp 1.92 C4 63.98 C7 65.74 σ(C5-C8) 1.98 51.12 48.88 0.71sp 1.63 +0.70sp 1.94 C5 61.90 C8 65.99 σ(C6-C9) 1.98 50.65 49.35 0.71sp 1.51 +0.70sp 1.69 C6 60.10 C7 62.76 π(C6-C9) 1.81 42.03 57.97 0.65p 1.00 +0.76p 1.00 C6 99.91 C9 99.94 σ(C7-C10) 1.98 50.44 49.56 0.71sp 1.83 +0.70sp 1.79 C7 63.27 C10 64.18 π(C7-C10) 1.69 48.30 51.70 0.69p 1.00 +0.71p 1.00 C7 99.95 C10 99.96 σ(C7-H13) 1.98 61.29 38.71 0.78sp 2.43 +0.62s 1.00 C7 70.85 H13 0.05 σ(C8-C11) 1.98 50.51 49.49 0.71sp 1.73 +0.70sp 1.80 C8 63.40 C11 64.31 π(C8-C11) 1.68 51.97 48.03 0.72p 1.00 +0.70p 1.00 C8 99.95 C11 99.95 σ(C8-H14) 1.98 61.37 38.63 0.78sp 2.39 +0.70s 1.00 C8 70.47 H14 0.05 σ(C9-C12) 1.98 51.47 48.53 0.71sp 2.09 +0.70sp 1.48 C9 67.66 C12 59.59 σ(C9-H15) 1.97 61.16 38.84 0.78sp 2.27 +0.62s 1.00 C9 69.44 H15 0.05 σ(C10-C11) 1.98 49.94 50.06 0.71sp 1.83 +0.71sp 1.79 C10 64.64 C11 64.17 σ(C10-H16) 1.98 60.62 39.38 0.78sp 2.46 +0.70s 1.00 C10 71.05 H16 0.05 σ(C11-H17) 1.98 60.58 39.42 0.78sp 2.50 +0.70s 1.00 C11 71.39 H17 0.05 LP (O1) 1.96 sp 1.91 O1 65.16 LP (O1) 1.74 p 1.00 O1 99.94 LP (O2) 1.98 sp 1.28 O2 56.13 LP (O2) 1.84 p 1.00 O2 99.94 LP (O3) 1.98 sp 0.69 O3 40.98 LP (O3) 1.83 p 1.00 O3 99.87 Table 11 Stabilization energies for some significant donor acceptor interactions of 4HC Donor NBO (i) Acceptor NBO (j) E2 (kcal/mol) E(j)-E(i) (a.u.) F(i,j) (a.u.) π(C4-C5 ) π*(C6 - C9) 19.14 0.28 0.068 π(C4-C5) π*(C7-C10) 19.83 0.30 0.070 π(C4-C5) π*(C8-C11) 15.51 0.30 0.062 π(C6-C9) π*(O3-C12) 24.14 0.31 0.080 π(C6-C9) π*(C4-C5) 9.02 0.31 0.050 π(C7-C10) π*(C4-C5) 17.62 0.27 0.064 π(C7-C10) π*(C8-C11) 21.35 0.28 0.070 π(C8-C11) π*(C4-C5) 23.11 0.27 0.073 π (C8-C11) π*(C7-C10) 17.20 0.29 0.063 CR (O3) RY*(C12) 6.88 20.01 0.332 LP(O1) π*(C4-C5) 6.51 1.09 0.075 LP(O1) π*(O3-C12) 33.00 0.35 0.097 LP(O1) π*(C4-C5) 31.19 0.35 0.097 LP(O2) π*(C6-C9) 6.12 1.23 0.078 LP(O2) π*(C6-C9) 34.46 0.37 0.103 LP(O3) RY*(C12) 17.36 1.87 0.161 LP(O3) π*(O1-C12) 38.23 0.55 0.131 LP(O3) π*(C9-C12) 16.00 0.71 0.098 π*(C4-C5) π*(C7-C10) 197.24 0.01 0.079 π*(C4-C5) π*(C8-C11) 262.59 0.01 0.083 g) Application of the study : The detailed analysis of 4HC's structural, electronic, and optical properties suggests its promising use in many fields. The relatively high LHE value is a crucial indicator that 4HC can efficiently absorb photons and convert light energy, making it a good candidate for active materials in Organic Solar Cells (OSCs). The combination of its lifetime and band gap energy suggests that 4HC can be engineered to manage charge carriers effectively, making it suitable not only for solar cells but also for wide bandgap power devices where stable, high-efficiency energy conversion is required. The molecule exhibits properties favorable for altering light signals, which is the basis for NLO applications. The study's finding that 4HC has favorable Nonlinear Optical (NLO) parameters suggests it can be used in devices that require a non-linear response to intense light. These applications typically include optical switching, optical data storage, frequency doubling, and other advanced photonics technologies. The NBO analysis confirmed that charge transfer interactions contribute significantly to stabilizing the molecular system. This stability is desirable in functional materials where robust and repeatable performance is essential, especially in electronic or optoelectronic devices. The small energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) suggests that 4HC is a reactive molecule, which can be beneficial in certain catalytic or synthetic pathways. The MEP map showing the O3 oxygen atom as an electron-rich center pinpoints the preferred region for electrophilic attack. This information is invaluable for chemists attempting to synthesize novel derivatives of 4HC with tailored properties. 4. Conclusion The molecular structure of 4-hydroxycumarine (4HC) was thoroughly investigated using DFT and TD-DFT theories to evaluate its potential across several advanced technological fields. The significant structural, molecular and thermodynamic parameters were obtained. The small energy gap suggests that it is a reactive molecule. MEP map shows that oxygen atom (O3) is electron-rich and it is a preferred region for an electrophilic attack. Depending on the medium, the calculated absorption maxima of 4HC lies in the range 268–271 nm and emission maxima in the range of and 313–319 nm, respectively. Key findings indicate that 4HC is highly promising for optoelectronic applications, primarily due to its relatively high Light Harvesting Efficiency (LHE) and favorable electronic parameters (lifetime and band gap energy), making it a strong candidate for active materials in Organic Solar Cells (OSCs) and wide bandgap power devices. Furthermore, the calculated Nonlinear Optical (NLO) parameters suggest its utility in advanced photonics technologies like optical switching and data storage. Chemically, the molecule is predicted to be reactive due to a small HOMO-LUMO energy gap, and the MEP map identifies the O3 oxygen atom as the electron-rich site for electrophilic attack, providing crucial guidance for the synthesis of new derivatives. Finally, NBO analysis confirmed that significant charge transfer interactions stabilize the molecular system, which is vital for robust performance in functional electronic and optoelectronic devices. Declarations Ethical Approval: Not applicable Conflicts of interest/Competing interests: Authors had no conflict of interest. Funding: This research did not receive funding. Author Contribution Hema: Writing – original draft, Methodology, Data curation. Nisha Fatma: data curation, Formal analysis, Conceptualization. Tara Bhatt: Formal analysis, review & editing. 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theory.\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.1.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/b9e32350c714984b60de054b.jpg\"},{\"id\":96046136,\"identity\":\"39822d3c-2e60-4ee4-99eb-3c8f6a1a6b17\",\"added_by\":\"auto\",\"created_at\":\"2025-11-17 05:47:31\",\"extension\":\"jpg\",\"order_by\":2,\"title\":\"Figure 2\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":46842,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eEnergy of HOMO and LUMO of 4HC calculated using DFT/ B3LYP/6-311++G(d,p).\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.2.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/4fd57c3e0377948905748aec.jpg\"},{\"id\":96046138,\"identity\":\"2b3ea966-6c1f-483d-b259-dcd961757ad9\",\"added_by\":\"auto\",\"created_at\":\"2025-11-17 05:47:31\",\"extension\":\"jpg\",\"order_by\":3,\"title\":\"Figure 3\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":515923,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eCorrelation graph of thermodynamic properties of 4HC at different temperatures\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.3.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/b8625f7367676fdb2609b00c.jpg\"},{\"id\":96247007,\"identity\":\"84e0fd2f-f510-4561-a6a8-b4761b10d9f5\",\"added_by\":\"auto\",\"created_at\":\"2025-11-19 07:27:02\",\"extension\":\"jpg\",\"order_by\":4,\"title\":\"Figure 4\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":65248,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eMEP map of 4HC obtained using DFT/ B3LYP/6-311++G(d,p) in the gas phase\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.4.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/e622089512c01ec428ecc213.jpg\"},{\"id\":96245769,\"identity\":\"82c1207e-0d99-4323-b045-27e3b5d1e04e\",\"added_by\":\"auto\",\"created_at\":\"2025-11-19 07:22:25\",\"extension\":\"jpg\",\"order_by\":5,\"title\":\"Figure 5\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":446981,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eTheoretically calculated absorption spectra of 4HC in different solvents\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.5.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/6009983b4cd5e40433d7a977.jpg\"},{\"id\":96245921,\"identity\":\"caf42a0e-9873-470b-b5ee-c43334fe6fb4\",\"added_by\":\"auto\",\"created_at\":\"2025-11-19 07:23:39\",\"extension\":\"jpg\",\"order_by\":6,\"title\":\"Figure 6\",\"display\":\"\",\"copyAsset\":false,\"role\":\"figure\",\"size\":263394,\"visible\":true,\"origin\":\"\",\"legend\":\"\\u003cp\\u003eLippert Mataga correlation between Stoke′s shift (calculated by TD-DFT) and solvent polarity function (F(ε,n))\\u003c/p\\u003e\",\"description\":\"\",\"filename\":\"Fig.6.jpg\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/54bd2945f0b037039842da1f.jpg\"},{\"id\":96363221,\"identity\":\"43428ea4-b8d1-47da-a4a6-a535693adbfe\",\"added_by\":\"auto\",\"created_at\":\"2025-11-20 10:05:34\",\"extension\":\"pdf\",\"order_by\":0,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"manuscript-pdf\",\"size\":3611238,\"visible\":true,\"origin\":\"\",\"legend\":\"\",\"description\":\"\",\"filename\":\"manuscript.pdf\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/8bddaa2b-92e1-4805-90ac-dc8b12703921.pdf\"},{\"id\":96046139,\"identity\":\"39bcaa61-7351-4925-8693-eb5f0c850123\",\"added_by\":\"auto\",\"created_at\":\"2025-11-17 05:47:31\",\"extension\":\"docx\",\"order_by\":1,\"title\":\"\",\"display\":\"\",\"copyAsset\":false,\"role\":\"supplement\",\"size\":17753,\"visible\":true,\"origin\":\"\",\"legend\":\"\",\"description\":\"\",\"filename\":\"Supplementaryfile.docx\",\"url\":\"https://assets-eu.researchsquare.com/files/rs-8112972/v1/a13e575a26201a57b7f7a3bc.docx\"}],\"financialInterests\":\"No competing interests reported.\",\"formattedTitle\":\"Molecular Structure, Spectroscopic Characterization, and Nonlinear Optical Properties of 4-Hydroxycoumarin: A DFT Approach\",\"fulltext\":[{\"header\":\"1. Introduction\",\"content\":\"\\u003cp\\u003eCoumarins are the phytochemicals, which belongs to the family of benzopyrone, that display interesting pharmacological properties[\\u003cspan citationid=\\\"CR1\\\" class=\\\"CitationRef\\\"\\u003e1\\u003c/span\\u003e]. Coumarins possess anti-inflammatory, antiallergic, hepatoprotective, antiviral, anticarcinogenic and anticoagulant activities. They also constitute an important group of organic compounds that are used as bio/ chemo sensors, laser dyes, pesticides, additives to cosmetics, as optical brightening agents, fluorescent markers and dispersed fluorescent and laser dyes[\\u003cspan additionalcitationids=\\\"CR3 CR4 CR5 CR6\\\" citationid=\\\"CR2\\\" class=\\\"CitationRef\\\"\\u003e2\\u003c/span\\u003e\\u0026ndash;\\u003cspan citationid=\\\"CR7\\\" class=\\\"CitationRef\\\"\\u003e7\\u003c/span\\u003e]. Due to their inherent physicochemical and photophysical characteristics such as reasonable relative ease of synthesis, coumarin derivatives have been extensively investigated for electronic and photonic applications such as charge-transfer complexes, laser dyes, fluorescence whiteners, solar energy collectors, and non-linear optical materials[\\u003cspan citationid=\\\"CR8\\\" class=\\\"CitationRef\\\"\\u003e8\\u003c/span\\u003e, \\u003cspan citationid=\\\"CR9\\\" class=\\\"CitationRef\\\"\\u003e9\\u003c/span\\u003e]. Coumarins, in particular the hydroxycoumarins (HCs), are well-known natural products, but they also occur in areas as diverse as sun screen formulations, laser dyes, pesticides, etc[\\u003cspan citationid=\\\"CR6\\\" class=\\\"CitationRef\\\"\\u003e6\\u003c/span\\u003e].\\u003c/p\\u003e\\u003cp\\u003eHydroxycoumarin has several advantages due to its versatile chemical structure and biological properties. 4-hydroxycoumarin is a key precursor in organic synthesis, used in various pharmacological and physiological applications and can be modified to create a wide range of bioactive compounds such as anticoagulants, anticancer agents, antimicrobial agents, anti-inflammatory agent. 4HC and its derivatives possess fluorescent properties and used as fluorescent probes, optical brighteners and laser dyes[\\u003cspan citationid=\\\"CR10\\\" class=\\\"CitationRef\\\"\\u003e10\\u003c/span\\u003e].\\u003c/p\\u003e\\u003cp\\u003eDue to the diverse application of hydroxycoumarins several researchers have studied the photophysical behaviour of positional substituents of hydroxy-coumarin. Aaron et al. [\\u003cspan citationid=\\\"CR11\\\" class=\\\"CitationRef\\\"\\u003e11\\u003c/span\\u003e] observed the absorption and emission of some hydroxy substituted coumarins including 4HC and evaluated the dipole moment of the ground and first excited singlet-state using Bakhshiev, Kawski-Chamma-Viallet, McRae, and Suppan correlations. The first excited singlet-state dipole moments of the coumarins are noticeably higher than the corresponding ground-state values, indicating a substantial redistribution of the w-electron densities resulting in a more polar excited state. Similarly S. Kumar et al. [\\u003cspan citationid=\\\"CR12\\\" class=\\\"CitationRef\\\"\\u003e12\\u003c/span\\u003e] also used Solvatochromic shift method to determine excited state dipole moment experimentally for a set of 7-hydroxycumarine derivatives. The increase in dipole moment upon excitation has been explained in terms of the nature of emitting state and resonance structure. Fatima et al. [\\u003cspan citationid=\\\"CR13\\\" class=\\\"CitationRef\\\"\\u003e13\\u003c/span\\u003e] studied the effect of solvent polarity on the HOMO-LUMO gap of 7-hydroxycumarine which is reflected on the absorption and emission spectra of the compound. Moriya et al. [\\u003cspan citationid=\\\"CR14\\\" class=\\\"CitationRef\\\"\\u003e14\\u003c/span\\u003e] studied 7-hydroxycumarin absorption and emission in different solvents. On the basis of the solvent-dependent fluorescence of the fluorophores, they classified solvents into several groups: hydroxylic solvents, non-hydroxylic solvents with low dielectric constants, and those with high dielectric constants. In the hydroxylic solvent, protonation, deprotonation, and tautomerization were the main reactions, while in the non-hydroxylic solvent the formation of hydrogen bonding and ion pairs was essential. Some research groups have performed Quantum chemical studies on to evaluate excited state geometries of several hydroxycoumarins[\\u003cspan citationid=\\\"CR13\\\" class=\\\"CitationRef\\\"\\u003e13\\u003c/span\\u003e, \\u003cspan citationid=\\\"CR14\\\" class=\\\"CitationRef\\\"\\u003e14\\u003c/span\\u003e] Jacquemin et al. [\\u003cspan citationid=\\\"CR15\\\" class=\\\"CitationRef\\\"\\u003e15\\u003c/span\\u003e] have performed the configuration interaction singles (CIS) and TD-DFT study of excited-state structures of several hydroxy coumarin dyes. Cer\\u0026oacute;n-Carrasco and his research group [\\u003cspan citationid=\\\"CR16\\\" class=\\\"CitationRef\\\"\\u003e16\\u003c/span\\u003e], investigated the solvatochromic effects on the optical spectra of a typical hydroxy coumarin using TDDFT approach, considering its enol, keto, anionic and cationic forms. It has been the solvent response due which there was large increase in dipole moment upon excitation while hydrogen bonds tune both absorption and emission energies.\\u003c/p\\u003e\\u003cp\\u003eIn recent years many scholars studied NLO and NBO properties of many compounds [\\u003cspan additionalcitationids=\\\"CR18\\\" citationid=\\\"CR17\\\" class=\\\"CitationRef\\\"\\u003e17\\u003c/span\\u003e\\u0026ndash;\\u003cspan citationid=\\\"CR19\\\" class=\\\"CitationRef\\\"\\u003e19\\u003c/span\\u003e] as these properties are important for their practical uses. NLO properties like hyperpolarizability is curtail for various application including telecommunication, and optical computing, for materials used in optical devices. NBO properties provides a detailed understanding of molecular structure and electronic interactions. It helps identify charge transfer, hyperconjugative interactions and other factors that contribute to NLO behaviour. Organic materials are found to possess superior second order nonlinear optical properties compared to the more traditional inorganic materials. This property together with the inherent ultrafast response time and enumerable structural variations of organic materials have drawn sizeable amount of research interest in organic nonlinear optical (NLO) materials. Molecules that show asymmetric polarization induced by electron donor and acceptor groups in pi-electron conjugated molecules are candidates for electro optic and NLO applications, such as frequency doubling or second harmonic generation (SHG) [\\u003cspan citationid=\\\"CR20\\\" class=\\\"CitationRef\\\"\\u003e20\\u003c/span\\u003e]. Theoretical calculations, like DFT are used to predict these properties, helping researchers design and optimize materials for specific applications.\\u003c/p\\u003e\\u003cp\\u003eConsidering the importance of 4HC as biological and photochemical active probe, it is necessary to investigate the information about its structural and photophysical behaviour. Therefore, this research work emphasizes on understanding the molecular properties of 4-hydroxycumarine and the effect of solvents on its electronic transitions. This study utilizes the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) to determine the spectral behaviour and photophysical properties such as the natural bonding orbital (NBO) and the NLO (non-linear optical) properties (polarizability, first-order hyperpolarizability and dipole moment) of 4-hydroxycumarin.\\u003c/p\\u003e\"},{\"header\":\"2. Experimental and methods\",\"content\":\"\\u003cdiv id=\\\"Sec3\\\" class=\\\"Section2\\\"\\u003e\\u003ch2\\u003e2.1. Computational method details\\u003c/h2\\u003e\\u003cp\\u003eQuantum-chemical calculations were performed using GAUSSIAN 09 programme package [\\u003cspan citationid=\\\"CR21\\\" class=\\\"CitationRef\\\"\\u003e21\\u003c/span\\u003e] and molecular structure of 4HC was drawn in GAUSS-VIEW 5.0 [\\u003cspan citationid=\\\"CR22\\\" class=\\\"CitationRef\\\"\\u003e22\\u003c/span\\u003e]. For the geometry optimization and to calculate the vertical transition and ground state dipole moment (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{g}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e),\\u003c/p\\u003e\\u003cp\\u003eof 4-hydroxycoumarin (4HC), Density functional theory (DFT)[\\u003cspan citationid=\\\"CR23\\\" class=\\\"CitationRef\\\"\\u003e23\\u003c/span\\u003e] with the Hybrid Becke3-Lee-Yang-Parr (B3LYP) functional [\\u003cspan citationid=\\\"CR24\\\" class=\\\"CitationRef\\\"\\u003e24\\u003c/span\\u003e, \\u003cspan citationid=\\\"CR25\\\" class=\\\"CitationRef\\\"\\u003e25\\u003c/span\\u003e] and the standard basis set 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p)[\\u003cspan citationid=\\\"CR26\\\" class=\\\"CitationRef\\\"\\u003e26\\u003c/span\\u003e], was opted. Excited state dipole moment was performed using a TD-DFT [\\u003cspan citationid=\\\"CR27\\\" class=\\\"CitationRef\\\"\\u003e27\\u003c/span\\u003e, \\u003cspan citationid=\\\"CR28\\\" class=\\\"CitationRef\\\"\\u003e28\\u003c/span\\u003e] level of theory. Additionally, various molecular properties such as the energy of the Highest Occupied Molecular Orbital (HOMO) and of the Lowest Unoccupied Molecular orbital (LUMO), electrostatic potential (ESP) map, natural bonding orbital (NBO), nonlinear optical (NLO) properties and reactivity parameters. etc., have been estimated. Absorption and emission spectra were estimated with the TD-DFT approach with the hybrid exchange\\u0026ndash;correlation functional named CAM-B3LYP [\\u003cspan citationid=\\\"CR29\\\" class=\\\"CitationRef\\\"\\u003e29\\u003c/span\\u003e]. It combines the hybrid qualities of B3LYP and the long-range correction[\\u003cspan citationid=\\\"CR30\\\" class=\\\"CitationRef\\\"\\u003e30\\u003c/span\\u003e]. The solvent effect has been considered using an integral equation formalism version of the polarizable continuum model (IEF-PCM).\\u003c/p\\u003e\\u003cp\\u003eNon-linear optical (NLO) properties- static dipole polarizability (α), first-order hyperpolarizability (β) and second-order hyperpolarizability (γ) values of 4HC were calculated using density functional theory (DFT) at B3LYP/ 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) level of theory. The calculations of the frequency-dependent second hyperpolarizabilities for the (static) electric field induced second harmonic generation (ESHG) [\\u003cem\\u003eγ\\u003c/em\\u003e (-2\\u003cem\\u003eω\\u003c/em\\u003e; \\u003cem\\u003eω\\u003c/em\\u003e, \\u003cem\\u003eω\\u003c/em\\u003e, 0)] of 4HC molecule by DFT method was performed by numerical differentiation of the second harmonic generation (SHG) [\\u003cem\\u003eβ\\u003c/em\\u003e (-2\\u003cem\\u003eω\\u003c/em\\u003e; \\u003cem\\u003eω\\u003c/em\\u003e, \\u003cem\\u003eω\\u003c/em\\u003e)] with respect to static electric fields. The DFT calculations of the ESHG second hyperpolarizabilities [\\u003cem\\u003eγ\\u003c/em\\u003e (-2\\u003cem\\u003eω\\u003c/em\\u003e; \\u003cem\\u003eω\\u003c/em\\u003e, \\u003cem\\u003eω\\u003c/em\\u003e, 0)] of 4HC molecule was performed for the Nd:YAG laser frequency \\u003cem\\u003eω\\u003c/em\\u003e\\u0026thinsp;=\\u0026thinsp;0.04282270 a.u. (corresponding to wavelength λ\\u0026thinsp;=\\u0026thinsp;1064 nm).\\u003c/p\\u003e\\u003c/div\\u003e\"},{\"header\":\"3. Results and Discussion\",\"content\":\"\\u003cp\\u003e\\u003cstrong\\u003ea) Molecular geometry and Thermodynamic functions\\u003c/strong\\u003e:\\u003c/p\\u003e\\n\\u003cp\\u003eGeometry optimization is an important step in computational chemistry that involves finding the most stable structure or lower-energy configuration of a molecule. The molecule 4-hydroxycumarine (4HC) was optimized by utilizing the DFT method with B3LYP functional and 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) basis set. The optimized geometric form corresponding to the local minima without imaginary frequency were confirmed using frequency calculations. Figure\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e1\\u003c/span\\u003e represents the optimized structure of 4HC in gas phase. The bond lengths of 4HC (gas phase) in ground and excited state are tabulated in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e1\\u003c/span\\u003e. In excited state, the bond O1-C5, O1-C12, C5-C8, C6-C9, C7-C10, C8-C11 get elongated while the bond C9-C12, O3-C12 and C10-C11 get shorten. Georgieva et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e31\\u003c/span\\u003e] also reported the same behaviour of 7-hydroxy-4-methylcoumarin (7H4MC) in the gas phase when it shows deprotonation behaviour. Mir [\\u003cspan class=\\\"CitationRef\\\"\\u003e32\\u003c/span\\u003e] reported the ground state bond lengths of coumarin in gas phase and compared them with experimental values and found that they are in close agreement with each-other.\\u003c/p\\u003e\\n\\u003cp\\u003e\\u0026nbsp;\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003ctable id=\\\"Tab1\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 1\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eOptimized bond lengths of 4HC in the gas phase in the ground state (S\\u003csub\\u003e0\\u003c/sub\\u003e) and excited state (S\\u003csub\\u003e1\\u003c/sub\\u003e)\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eBond\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eBond-length (Å)\\u003c/p\\u003e\\n\\u003cp\\u003eR (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{S}}_{\\\\varvec{o}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eBond-length (Å)\\u003c/p\\u003e\\n\\u003cp\\u003eR (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{S}}_{1}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1-C5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3614\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.2982\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1-C12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4006\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.7559\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2-C6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3516\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3694\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2-H18\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.9650\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.9629\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO3-C12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.2032\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.1809\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4-C5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4039\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4408\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4-C6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4463\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4389\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4-C7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4048\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3824\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC5-C8\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3951\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4260\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC6-C9\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3572\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4026\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7-C10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3853\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4337\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7-H13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0823\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0828\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8-C11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3877\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4020\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8-H14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0826\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0832\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC9-C12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4471\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3810\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC9-H15\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0830\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0853\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10-C11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.4013\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.3848\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10-H16\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0831\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0833\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC11-H17\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0839\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.0824\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003e\\u0026nbsp;\\u003c/p\\u003e\\n\\u003cp\\u003eThe theoretically computed HOMO-LUMO energy levels are represented in Fig.\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e2\\u003c/span\\u003e. The HOMO, LUMO energies and band gap (\\u0026Delta;E) of the 4HC molecule are calculated as -6.82 eV, -2.08 eV and 4.75 eV respectively in the gas phase. Energy Gap increases with increasing solvents polarity. Charge density of 4HC in HOMO is located near oxygen of carbonyl group (C\\u0026thinsp;=\\u0026thinsp;O), whereas in LUMO charge density shifts to the center of adjacent rings of coumarin moiety.Mir et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e32\\u003c/span\\u003e] reported the experimental band gap of coumarin in DMSO is 4.755 eV.\\u003c/p\\u003e\\n\\u003cp\\u003eThermodynamic properties are the characteristics that describe and ensure the thermal stability of a molecule. The thermodynamic parameters of 4HC such as total energy (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e)), specific heat capacity (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{C}_{V}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e), entropy (S) etc. were estimated using frequency calculations by employing B3LYP/6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) theory at 298 K in the ground state (GS) and tabulated in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e2\\u003c/span\\u003e.\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab2\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 2\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eThermodynamic parameters of 4HC by employing B3LYP/6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) at 298 K\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eThermodynamic Parameters (298\\u0026nbsp;K)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e4HC\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eSCF energy (kcal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e359.19\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eTotal energy, thermal (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) (kcal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e87.90\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eZero-point vibrational energy (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}_{o}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) (kcal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e82.33\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEntropy (S) (cal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e.K\\u003csup\\u003e-1\\u003c/sup\\u003e )\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e92.39\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eSpecific heat (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{C}_{V}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) (cal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e K\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e35.72\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eVibrational energy (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}_{Vib}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) (kcal.mol\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e86.13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eRotational constants (GHz)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eA\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.61\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eB\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.88\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.57\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eDipole moment (Debye)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{x}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.03\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{y}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.76\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{z}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.76\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab3\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 3\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eThermodynamic properties of 4HC at different temperatures calculated by DFT/B3LYP/6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) method\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eTemperature (K)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eTotal energy, thermal\\u003c/p\\u003e\\n\\u003cp\\u003e(kcal.mol\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEntropy (S)\\u003c/p\\u003e\\n\\u003cp\\u003e(cal.mol\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e.K\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e )\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eSpecific heat\\u003c/p\\u003e\\n\\u003cp\\u003e(cal.mol\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e.K\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e50\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e82.66\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e58.14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e8.06\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e100\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e83.18\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e66.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e12.56\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e200\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e84.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e79.85\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e23.84\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e300\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e87.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e92.63\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e35.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e400\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e92.12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e105.07\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e46.80\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e500\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e97.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e116.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e55.69\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e600\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e103.20\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e128.11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e62.72\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e700\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e109.76\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e138.52\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e68.29\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e800\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e116.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e148.20\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e72.75\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e900\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e124.28\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e157.22\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e76.41\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e1000\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e132.08\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e165.65\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e79.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eThe heat capacity at constant volume (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\text{C}}_{\\\\text{V}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e), total thermal energy (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\text{E}}_{\\\\text{T}\\\\text{h}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) and entropy (S) at different temperatures have been calculated by the same approach to reveal the temperature dependency of these thermodynamic properties and are reported in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e3\\u003c/span\\u003e. The temperature dependence of \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\text{S},\\\\:\\\\:{\\\\text{C}}_{\\\\text{V}}\\\\:\\\\text{a}\\\\text{n}\\\\text{d}\\\\:\\\\:{\\\\text{E}}_{\\\\text{T}\\\\text{h}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e for 4HC is shown in Fig.\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e3\\u003c/span\\u003e along with polynomial (quadratic) fitting. Figure\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e3\\u003c/span\\u003e shows that on increasing the temperature from 50 to 1000 K, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\text{S},\\\\:\\\\:{\\\\text{C}}_{\\\\text{V}}\\\\:\\\\text{a}\\\\text{n}\\\\text{d}\\\\:\\\\:{\\\\text{E}}_{\\\\text{T}\\\\text{h}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e all are increasing because the molecular vibrational intensities increase with temperature. The obtained thermodynamic parameters vs. temperature were fitted using Quadratic formulas and the resulting fitted regression parameters ( \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\text{R}}_{\\\\text{a}\\\\text{d}\\\\text{j}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e ) is all equal to 0.99 for all three parameters i.e. \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\text{S},\\\\:\\\\:{\\\\text{C}}_{\\\\text{V}}\\\\:\\\\text{a}\\\\text{n}\\\\text{d}\\\\:\\\\:{\\\\text{E}}_{\\\\text{T}\\\\text{h}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e. The corresponding fitting equations for 4HC are as follows,\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equa\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equa\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\text{E}}_{\\\\text{T}\\\\text{h}}=81.36+1.25\\\\times\\\\:{10}^{-2}\\\\text{T}+3.89\\\\times\\\\:{10}^{-5}{\\\\text{T}}^{2},\\\\:\\\\:{\\\\text{R}}_{\\\\text{a}\\\\text{d}\\\\text{j}}^{2}=0.99$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv id=\\\"Equb\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equb\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\text{C}}_{\\\\text{V}}=-0.32+14.12\\\\times\\\\:{10}^{-2}\\\\text{T}-6.16\\\\times\\\\:{10}^{-5}{\\\\text{T}}^{2},\\\\:{\\\\:\\\\:\\\\:\\\\:\\\\:\\\\:\\\\:\\\\text{R}}_{\\\\text{a}\\\\text{d}\\\\text{j}}^{2}=0.99$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv id=\\\"Equc\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equc\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:\\\\text{S}=51.35+14.83\\\\times\\\\:{10}^{-2}\\\\text{T}-3.40\\\\times\\\\:{10}^{-5}{\\\\text{T}}^{2},\\\\:\\\\:\\\\:\\\\:\\\\:\\\\:{\\\\:\\\\:\\\\:\\\\:\\\\text{R}}_{\\\\text{a}\\\\text{d}\\\\text{j}}^{2}=0.99$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eb)\\u0026nbsp;\\u003cstrong\\u003eGlobal Reactivity Parameter\\u003c/strong\\u003e:\\u003c/p\\u003e\\n\\u003cp\\u003eGlobal reactivity parameters such as ionization potential (IP), chemical potential (\\u0026micro;), electron affinity (EA), electronegativity (\\u0026chi;), electrophilicity index (\\u0026omega;), electron-donating (ɷ\\u0026minus;) and electron-accepting (ɷ+) power and hardness (\\u0026eta;) are crucial in exploring the chemical reactivity of molecules in different surroundings and getting certain features associated with the reactions. Reactivity parameters are calculated using HOMO and LUMO energies as per Koopman\\u0026rsquo;s theorem[\\u003cspan class=\\\"CitationRef\\\"\\u003e33\\u003c/span\\u003e]. The value of ionization potential (IP) indicates that 4HC have electrophilic behavior while chemical potential (\\u0026micro;) indicate it is chemically active molecule.\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003ctable id=\\\"Tab4\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 4\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eGlobal reactivity descriptors for 4HC calculated at TD-DFT/B3LYP/ 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G (d, p) level of theory\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eParameters (eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e4HC\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eHOMO\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-6.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLUMO\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-2.08\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEnergy gap (∆E)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.74\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eIonization Potential (IP) = -HOMO\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectron Affinity (EA) = -LUMO\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.08\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectronegativity (\\u0026chi;) =\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\:\\\\frac{IP+EA}{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eChemical Potential (\\u0026micro;) = - \\u0026chi;\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-4.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eChemical Hardness(\\u0026eta;) = \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\frac{IP-EA}{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.37\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectrophilicity (\\u0026omega;) = \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\:\\\\frac{{\\\\mu\\\\:}^{2}}{2\\\\eta\\\\:}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.18\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectron accepting power (ɷ+) = \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\frac{{\\\\left(IP+3EA\\\\right)}^{2}}{16\\\\left(IP-EA\\\\right)}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.25\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectron donating power (ɷ\\u0026minus;) = \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\frac{{\\\\left(3IP-EA\\\\right)}^{2}}{16\\\\left(IP-EA\\\\right)}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eSoftness (\\u0026sigma;) (eV\\u003csup\\u003e\\u0026minus;\\u0026thinsp;1\\u003c/sup\\u003e) = \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\frac{1}{2\\\\eta\\\\:}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.21\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003ec) Molecular electrostatic potential (MEP) map\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003eThe Molecular Electrostatic Potential (MEP) is an important concept in computation chemistry to analyze the nucleophilic and electrophilic sites of the molecule and to understand the reactivity of the molecule [\\u003cspan class=\\\"CitationRef\\\"\\u003e34\\u003c/span\\u003e]. The MEP map is usually represented as a colour-coded map, where different colours represent different electrostatic potentials. Orange to red is the region with the most negative electrostatic potential, and sky blue to blue is the region with the most positive potential. The MEP map of 4HC was generated using the DFT/B3LYP/6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) level of theory and is shown in Fig.\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e4\\u003c/span\\u003e with a color range of -7.871 \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e a.u. to 7.871 \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e a.u. In Fig.\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e4\\u003c/span\\u003e, the maximum yellow color region (maximum negative electrostatic potential) mainly around the oxygen atom (O3) of carbonyl group, it is electron-rich and preferred region for an electrophilic attack [\\u003cspan class=\\\"CitationRef\\\"\\u003e35\\u003c/span\\u003e]. The blue color region; positive electrostatic potential is mainly over the hydrogen atom (H18) of OH group, which is electron- predominant area of a nucleophilic attack. The MEP map is very convenient in the exploration of biological recognition mechanisms and intermolecular hydrogen bonding interactions [\\u003cspan class=\\\"CitationRef\\\"\\u003e36\\u003c/span\\u003e].\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003ed)\\u0026nbsp;Spectral Analysis: Solvatochromic Study\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003eThe effect of solvent polarity on the absorption and emission of the chosen was examined by calculating absorption and emission using IEFPCM model along with the TD-DFT calculations utilizing CAM-B3LYP functional at 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) basis. In the present study, water, ethanol (EtOH), methanol (MeOH), dimethyl-sulfoxide (DMSO), acetonitrile (ACN), tetrahydrofuran (THF), benzene, toluene, and cyclohexane solvents were selected for the spectral analysis. Theoretically calculated vertical transitions, corresponding excitation energy, oscillator strength (OS) and contributions in gas phase are summarized in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e5\\u003c/span\\u003e. The strongest absorption band with S0\\u0026rarr;S1 as most probable transition appears at 269 nm in the gas phase.\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab5\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 5\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eExcited-state properties - calculated electronic transition energies and corresponding oscillator strengths of the low-lying singlet excited states of 4HC using TD-DFT/ 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) level of theory.\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eElectronic Transition\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEnergy\\u003c/p\\u003e\\n\\u003cp\\u003e(eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{\\\\lambda\\\\:}}_{\\\\varvec{a}\\\\varvec{b}\\\\varvec{s}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003e(nm)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eOscillator strength\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eContribution\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eCI%\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{S}_{0}\\\\to\\\\:{S}_{1}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.6125\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e269\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.1542\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH\\u0026rarr;L\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e86%\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{S}_{0}\\\\to\\\\:{S}_{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.1173\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e242\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.1418\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:-\\\\)\\u003c/span\\u003e\\u003c/span\\u003e1\\u0026rarr;L\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e69%\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{S}_{0}\\\\to\\\\:{S}_{3}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.3437\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e232\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.0000\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:-2\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u0026rarr;L\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e71%\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003e\\u0026nbsp;\\u003c/p\\u003e\\n\\u003cp\\u003eFigure \\u003cspan class=\\\"InternalRef\\\"\\u003e5\\u003c/span\\u003e displays the simulated UV\\u0026ndash;Vis spectra of 4HC in the selected solvents as well as in the gas phase. The main electronic transition band of 4HC in the UV\\u0026ndash;vis region is found to be between 268 nm to 271 nm depending on the solvents. The absorption spectra depend on the polarity of the solvent used.\\u003c/p\\u003e\\n\\u003cp\\u003eTo authenticate the computed spectral properties, the theoretically calculated results were compared with the previously reported work done by Aaron et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e11\\u003c/span\\u003e]. They reported that the ground state dipole moment of 4HC is 5.0 D while that of excited state is 7.04 D and 4HC shows multiband absorption in the region 260\\u0026ndash;314 nm in different solvents. In all solvents there is a peak around 290 nm. The theoretically calculated results correlate well with the experimental results.\\u003c/p\\u003e\\n\\u003cp\\u003eFor the emission spectra, the optimization of the lowest excited state (S1) of 4HC in the gas phase and in solvents was performed using the TD-DFT approach. The obtained results are listed in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e6\\u003c/span\\u003e. The change in transition dipole moments (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varDelta\\\\:\\\\mu\\\\:}_{12}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) between the excited singlet and ground state of 4HC in various solvents were calculated using the following relation [\\u003cspan class=\\\"CitationRef\\\"\\u003e37\\u003c/span\\u003e] and are tabulated in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e6\\u003c/span\\u003e.\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equd\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equd\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\varDelta\\\\:\\\\mu\\\\:}_{12}^{2}=\\\\frac{f}{4.72\\\\times\\\\:{10}^{-7}\\\\times\\\\:{E}_{max}}\\\\:\\\\:$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eWhere \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}_{max}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is the maximum energy of absorption in cm\\u003csup\\u003e-1\\u003c/sup\\u003e and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:f\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is the oscillator strength.\\u003c/p\\u003e\\n\\u003cp\\u003eThe transition dipole moment dictates whether a transition between two quantum states is possible and, if so, how likely (intense) that transition will be. It quantifies the coupling between a molecule (or atom) and the electric field of incident electromagnetic radiation (light). a transition dipole moment of 2.9⁓3.0 D signifies a strong, highly allowed spectroscopic transition due to a large, effective quantum mechanical change in charge distribution.\\u003c/p\\u003e\\n\\u003cp\\u003eThe wavelength of emission maximum was found to depend on the solvent polarity as represented in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e6\\u003c/span\\u003e and vary from 311 to 319 nm on increasing the solvent polarity. In gaseous phase it is found to be 312 nm. The first excited singlet-state dipole moment of 4HC in different solvents is higher than the corresponding ground-state values (Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e6\\u003c/span\\u003e), indicating a substantial redistribution of the \\u0026pi;-electron densities resulting in a more polar excited state.\\u003c/p\\u003e\\n\\u003cp\\u003eAaron et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e11\\u003c/span\\u003e] reported the experimental emission of 4HC at 370 nm, 390 nm and 395 nm in ethanol, ACN and in DMSO respectively. The emission peak calculated in the present work shows a variation from the experimentally reported results. The variation in experimental and theoretical result of emission spectra may be because of experimental observations depend on various physical parameters such as solute-solvent interaction, temperature of the surroundings, concentration of solute and hydrogen bonding ability of solvents, etc., whereas in computational calculations solute\\u0026ndash;solvent interactions are not considered.\\u003c/p\\u003e\\n\\u003cp\\u003eThe theoretically calculated Stokes-Shift is related to solvent polarity function. For present study Lippert-Mataga polarity function (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:F\\\\left(\\\\epsilon\\\\:,n\\\\right)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) [\\u003cspan class=\\\"CitationRef\\\"\\u003e38\\u003c/span\\u003e] was utilized.\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Eque\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Eque\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:F\\\\left(\\\\epsilon\\\\:,n\\\\right)=\\\\left[\\\\frac{\\\\epsilon\\\\:-1}{2\\\\epsilon\\\\:+1}-\\\\frac{{n}^{2}-1}{{2n}^{2}+1}\\\\right]$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eWhere \\u0026epsilon; being the static dielectric constant and n the refractive index of the solvent. The larger the polarity of solvent, larger the Stokes-shift i.e. spectra show red shift with increasing polarity (Fig.\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e6\\u003c/span\\u003e).\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab6\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 6\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eComputationally calculated spectral parameters of 4HC in the ground and excited-state in the gas phase and in different solvents\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth rowspan=\\\"2\\\" align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eSolvents\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth rowspan=\\\"2\\\" align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eGround State\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{\\\\mu\\\\:}}_{\\\\varvec{g}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (D)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth colspan=\\\"11\\\" align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eExcited State\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{\\\\mu\\\\:}}_{\\\\varvec{e}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (D)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eHOMO (eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLUMO (eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026Delta;E (eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{\\\\lambda\\\\:}}_{\\\\varvec{a}\\\\varvec{b}\\\\varvec{s}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (nm)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\varvec{\\\\lambda\\\\:}}_{\\\\varvec{e}\\\\varvec{m}\\\\varvec{i}}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (nm)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eExcitation energy (eV)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eOscillator strength\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cem\\u003ef\\u003c/em\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eTransition Dipole moment\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eꚍ\\u003c/p\\u003e\\n\\u003cp\\u003e(ns)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLHE\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eStokes shift (cm\\u003csup\\u003e-1\\u003c/sup\\u003e)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eCyclohexane\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.5316\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.6244\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.22\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.80\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.41\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e271\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e313\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.58\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2400\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.92\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.42\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5003.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eBenzene\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.6381\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.7532\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.22\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.80\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.42\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e271\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e313\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.58\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2530\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4998.72\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eToluene\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.6766\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5.8001\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.22\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.80\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.42\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e271\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e314\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.58\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2529\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5021.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eTHF\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.3868\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.7016\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.24\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.81\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e269\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e317\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.60\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2469\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5545.34\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eAcetonitrile\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.7386\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.1855\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e268\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e319\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2444\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5876.54\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eDMSO\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.7628\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.2176\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e269\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e319\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.61\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2583\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e3.02\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.2\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5828.17\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eMethanol\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.7291\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.1729\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e268\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e319\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2413\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.92\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5883.53\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEthanol\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.6950\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.1277\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.25\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.81\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e269\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e318\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2469\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5822.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eWater\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.7944\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.2595\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-8.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-0.82\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e268\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e319\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.2433\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e2.93\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e4.4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.43\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e5938.24\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eThe fluorophores that possess charge transfer characteristics are very useful in optoelectronic devices and are greatly influenced by the radiative (or excited state) lifetime. It is expected that fluorophores with considerably longer lifetimes will demonstrate effective electron injection and charge transfer. The radiative lifetime of the fluorophore is calculated by using the Eq.\\u0026nbsp;[\\u003cspan class=\\\"CitationRef\\\"\\u003e39\\u003c/span\\u003e]-\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equf\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equf\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\tau\\\\:}_{o}=\\\\frac{1.5}{f\\\\times\\\\:{\\\\upsilon\\\\:}_{abs}^{2}\\\\left({cm}^{-1}\\\\right)}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003ewhere \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\upsilon\\\\:}_{abs}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is the absorption wavenumber and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:f\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is the oscillator strength.\\u003c/p\\u003e\\n\\u003cp\\u003eThe radiative life-time of 4HC in different solvent vary from 4.2 to 4.6 ns. This result is close to that reported by Silva et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e40\\u003c/span\\u003e], the 4-HC has lifetime of the order of ns (0.026 ns to 10 ns).\\u003c/p\\u003e\\n\\u003cp\\u003eLight harvesting efficiency (LHE) predicts the ability of organic compounds to absorb photons and then inject photoexcited electrons into the conduction band of semiconductors [\\u003cspan class=\\\"CitationRef\\\"\\u003e39\\u003c/span\\u003e]. LHE is estimated using the equation\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equg\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equg\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:LHE\\\\left(\\\\lambda\\\\:\\\\right)=1-{10}^{f}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eThe calculated values of LHE of 4HC (using theoretical values of OS) in different solvents have been found in the range of 0.42\\u0026ndash;0.45. The Light Harvesting Efficiency (LHE) of a molecule significantly influences the performance of organic solar cells (OSCs). A higher LHE directly increases the short-circuit current density (J\\u003csub\\u003eSC\\u003c/sub\\u003e), which ultimately enhances the overall efficiency of the device[\\u003cspan class=\\\"CitationRef\\\"\\u003e41\\u003c/span\\u003e\\u0026ndash;\\u003cspan class=\\\"CitationRef\\\"\\u003e43\\u003c/span\\u003e]. For the molecule 4HC, the experimentally obtained LHE value in water is approximately 0.43. This relatively high LHE suggests that 4HC is an efficient light absorber, capable of converting 43% of the absorbed light energy into usable excited states that facilitate effective charge transfer. This characteristic makes 4HC a promising component for highly efficient OSCs.\\u003c/p\\u003e\\n\\u003cp\\u003ee)\\u0026nbsp;\\u003cstrong\\u003eNon-linear optical (NLO) properties: -\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003eAfter geometry optimization, static dipole polarizability (\\u0026alpha;), first-order hyperpolarizability (\\u0026beta;) and second-order hyperpolarizability (\\u0026gamma;) values of 4HC was calculated using density functional theory (DFT) at B3LYP/ 6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) level of theory. The value of hyperpolarizability is a measure of NLO activity of the molecular system. It is associated with intra-molecular charge transfer that is attributed to electron cloud movement through \\u0026pi;-conjugated framework of electrons. The electron cloud is capable of interacting with an external electric field and is found to increase the asymmetric electronic distribution in either or both the ground and excited states, thus leading to an increased optical non-linearity [\\u003cspan class=\\\"CitationRef\\\"\\u003e44\\u003c/span\\u003e]. First hyperpolarizability is a third rank tensor that can be described by a 3 \\u0026times;3 \\u0026times; 3 matrix. The 27 components of the 3D matrix can be reduced to 10 components due to the Kleinman symmetry[\\u003cspan class=\\\"CitationRef\\\"\\u003e45\\u003c/span\\u003e]. The components of hyperpolarizability are useful to understand charge delocalization in the molecule.The molecular polarizability and hyperpolarizability tensors related to the dipole moment induced in an isolated molecule by the applied electric field is given by [\\u003cspan class=\\\"CitationRef\\\"\\u003e46\\u003c/span\\u003e],\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equh\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equh\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:\\\\mu\\\\:={\\\\mu\\\\:}_{o}+{\\\\alpha\\\\:}_{ij}{E}_{j}+{\\\\beta\\\\:}_{ijk}{E}_{j}{E}_{k}+{\\\\gamma\\\\:}_{ijkl}{E}_{j}{E}_{k}{E}_{l}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003ewhere, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:i,j,k,l\\\\)\\u003c/span\\u003e\\u003c/span\\u003e are the indices referring to the molecular coordinate system, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{ij}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is polarizability, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{ijk}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{ijkl}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e are the first- and second-order hyperpolarizability and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\mu\\\\:}_{o}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e static dipole moment.\\u003c/p\\u003e\\n\\u003cp\\u003eThe polarizability \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, first-order hyperpolarizability (\\u0026beta;) and second order hyperpolarizability \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e are calculated using the x, y and z components from following equations [\\u003cspan class=\\\"CitationRef\\\"\\u003e44\\u003c/span\\u003e, \\u003cspan class=\\\"CitationRef\\\"\\u003e47\\u003c/span\\u003e\\u0026ndash;\\u003cspan class=\\\"CitationRef\\\"\\u003e51\\u003c/span\\u003e]-\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equi\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equi\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\alpha\\\\:}_{total}=\\\\frac{1}{3}\\\\left({\\\\alpha\\\\:}_{xx}+{\\\\alpha\\\\:}_{yy}+{\\\\alpha\\\\:}_{zz}\\\\right)$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv id=\\\"Equj\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equj\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\beta\\\\:}_{total}={\\\\left({{\\\\beta\\\\:}_{x}}^{2}+{{\\\\beta\\\\:}_{y}}^{2}+{{\\\\beta\\\\:}_{z}}^{2}\\\\right)}^{1/2}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eWhere,\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equk\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equk\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\beta\\\\:}_{i}={\\\\beta\\\\:}_{iii}+{\\\\beta\\\\:}_{ijj}+{\\\\beta\\\\:}_{ikk}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eFrequency dependent first-order hyperpolarizability(\\u0026beta;\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\left(\\\\omega\\\\:\\\\right)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e)\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equl\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equl\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\beta\\\\:}_{total}\\\\left(\\\\omega\\\\:\\\\right)={\\\\left({{\\\\beta\\\\:}_{x}}^{2}\\\\left(\\\\omega\\\\:\\\\right)+{{\\\\beta\\\\:}_{y}}^{2}\\\\left(\\\\omega\\\\:\\\\right)+{{\\\\beta\\\\:}_{z}}^{2}\\\\left(\\\\omega\\\\:\\\\right)\\\\right)}^{1/2}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eWhere,\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equm\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equm\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\beta\\\\:}_{i}={\\\\beta\\\\:}_{iii}(-\\\\omega\\\\:;\\\\omega\\\\:,0)+{\\\\beta\\\\:}_{ijj}(-\\\\omega\\\\:;\\\\omega\\\\:,0)+{\\\\beta\\\\:}_{ikk}(-\\\\omega\\\\:;\\\\omega\\\\:,0)$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eSecond-order hyperpolarizability (\\u0026gamma;)\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equn\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equn\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\gamma\\\\:}_{total}=\\\\frac{1}{5}\\\\left({\\\\gamma\\\\:}_{xxxx}+{\\\\gamma\\\\:}_{yyyy}+{\\\\gamma\\\\:}_{zzzz}+2\\\\left({\\\\gamma\\\\:}_{xxyy}+{\\\\gamma\\\\:}_{xxzz}+{\\\\gamma\\\\:}_{yyzz}\\\\right)\\\\right)$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eThe nonlinear optical properties such as electro optic Pockels effect (EOPE) \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\beta\\\\:(-\\\\omega\\\\:;\\\\omega\\\\:,0)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, the Second Harmonic Generation of first hyperpolarizability (SHG) \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\beta\\\\:(-2\\\\omega\\\\:;\\\\omega\\\\:,\\\\omega\\\\:)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, static \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\gamma\\\\:(0;0.0.0)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, electric field induced second harmonic generation (ESHG) and dc Kerr effect static second hyperpolarizability are reported in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e7\\u003c/span\\u003e, Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e8\\u003c/span\\u003e and Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e9\\u003c/span\\u003e. Using the ESHG \\u0026gamma; ( -2\\u0026omega;; \\u0026omega;, \\u0026omega;, 0) and dc Kerr static second hyperpolarizability \\u0026gamma; (-\\u0026omega;; \\u0026omega;,0,0), the degenerate four wave mixing (DFWM) \\u0026gamma; (-\\u0026omega;; \\u0026omega;, -\\u0026omega;, \\u0026omega;) and frequency dependent quadratic refractive index (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{n}_{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) are calculated.\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equo\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equo\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{\\\\gamma\\\\:}_{DFWM}(-\\\\omega\\\\:;\\\\omega\\\\:,-\\\\omega\\\\:,\\\\omega\\\\:)=\\\\frac{1}{3}\\\\gamma\\\\:(-2\\\\omega\\\\:;\\\\omega\\\\:,\\\\omega\\\\:,0)+\\\\gamma\\\\:(-\\\\omega\\\\:;\\\\omega\\\\:,\\\\text{0,0})-\\\\frac{1}{3}\\\\gamma\\\\:(0;0.0.0)$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003efrequency dependent quadratic refractive index (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{n}_{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e)[\\u003cspan class=\\\"CitationRef\\\"\\u003e52\\u003c/span\\u003e]-\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equp\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equp\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{n}_{2}({cm}^{2}/W)=8.28\\\\:\\\\times\\\\:{10}^{-23}\\\\times\\\\:{\\\\gamma\\\\:}_{DFWM}(a.u.)$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab7\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 7\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003ePolarizability (\\u0026alpha;) and first-order static hyperpolarizability (\\u0026beta;) of 4HC computed using DFT/ B3LYP/6-311\\u0026thinsp;+\\u0026thinsp;+\\u0026thinsp;G(d,p) level of theory\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003ePolarizability\\u003c/p\\u003e\\n\\u003cp\\u003e\\u0026alpha; (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e4HC\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eFirst-order static hyperpolarizability\\u003c/p\\u003e\\n\\u003cp\\u003e\\u0026beta; (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e4HC\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{xx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e145.93\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-182.15\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{xy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e23.60\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-40.56\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{yy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e145.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e199.69\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{xz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e105.26\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{yz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{zz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e58.86\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xyz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\alpha\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (esu)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e17.29\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-24}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e46.02\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51.22\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (esu)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e12.25\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-31}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab8\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 8\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eFrequency dependent First-order hyperpolarizability \\u0026beta;: electro optic Pockels effect (EOPE) \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\beta\\\\:(-\\\\omega\\\\:;\\\\omega\\\\:,0)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, the second harmonic generation of first hyperpolarizability (SHG) \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\beta\\\\:(-2\\\\omega\\\\:;\\\\omega\\\\:,\\\\omega\\\\:)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e of 4HC\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eFrequency dependent First-order hyperpolarizability\\u003c/p\\u003e\\n\\u003cp\\u003e\\u0026beta; (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\varvec{\\\\beta\\\\:}(-\\\\varvec{\\\\omega\\\\:};\\\\varvec{\\\\omega\\\\:},0)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eFrequency dependent First-order hyperpolarizability\\u003c/p\\u003e\\n\\u003cp\\u003e\\u0026beta; (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\varvec{\\\\beta\\\\:}(-2\\\\varvec{\\\\omega\\\\:};\\\\varvec{\\\\omega\\\\:},\\\\varvec{\\\\omega\\\\:})\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxx}\\\\:\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-194.73\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-235.23\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\:\\\\:\\\\:{\\\\beta\\\\:}_{yxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-41.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-50.96\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e211.71\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xyx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-28.92\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zyx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e239.63\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.38\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zyx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e-36.96\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e237.61\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yxy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e211.25\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e115.77\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e109.74\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zxy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xzx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yzx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e55.13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e53.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xxz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xzy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yxz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yzy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yyz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e60.27\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zxz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.15\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{xzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e56.52\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zyz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e55.54\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{yzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e61.60\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{zzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (esu)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e10.72\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-31}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\beta\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (esu)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e12.05\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-31}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab9\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 9\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eSome selected components of the static \\u0026gamma; (-\\u0026omega;; \\u0026omega;,0,0) and frequency-dependent second order hyperpolarizability: dc Kerr static second hyperpolarizability- \\u0026gamma; (-\\u0026omega;; \\u0026omega;,0,0) and ESHG- \\u0026gamma; (-2\\u0026omega;; \\u0026omega;,0,0) of 4HC\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth rowspan=\\\"2\\\" align=\\\"left\\\"\\u003e\\n\\u003cp\\u003esecond-order hyperpolarizability \\u0026gamma; (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth colspan=\\\"3\\\" align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e4HC\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\varvec{\\\\gamma\\\\:}(0;0,\\\\:0,\\\\:0)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003edc Kerr static second hyperpolarizability\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003e\\u0026gamma; (-\\u0026omega;; \\u0026omega;,0,0)\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003eESHG\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003e\\u0026gamma; ( -2\\u0026omega;; \\u0026omega;, \\u0026omega;, 0)\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{xxxx}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e46088.10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51378.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64356.90\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{yyyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e19404.90\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e21219.40\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e24619.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{zzzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e14339.20\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e15440.20\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e16893.30\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{xxyy}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e11977.30\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e13513.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e16715.83\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{xxzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7746.31\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e8579.28\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e10017.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{yyzz}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6698.15\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e7369.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e8437.88\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e26535.14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e29392.21\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e35242.52\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\gamma\\\\:}_{total}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e (esu)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e13.36\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-36}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e14.80\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-36}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e17.75\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-36}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003eThe polarizabilities and hyper polarizabilities are calculated in atomic units (a.u.), the calculated values have been converted into electrostatic units (esu) (\\u0026alpha;: 1a.u.=\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\:0.1482\\\\:\\\\times\\\\:{10}^{-24}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e esu, \\u0026beta;: 1 a.u.= \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:8.6393\\\\:\\\\times\\\\:{10}^{-33}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e esu, \\u0026gamma;: 1 a.u.= \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:5.0367\\\\:\\\\times\\\\:{10}^{-40}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e esu)[\\u003cspan class=\\\"CitationRef\\\"\\u003e51\\u003c/span\\u003e]. The static hyperpolarizability (\\u0026beta;) and polarizability(\\u0026alpha;) are presented in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e7\\u003c/span\\u003e. The frequency dependent first order hyperpolarizability (\\u0026beta;) in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e8\\u003c/span\\u003e and second order hyperpolarizability is presented in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e9\\u003c/span\\u003e.\\u003c/p\\u003e\\n\\u003cp\\u003eThe magnitude of the molecular hyperpolarizability (\\u0026beta;) is one of important key factors in a NLO system. Urea is one of the prototypical molecules used in the study of the NLO properties of molecular systems and frequently used as a threshold value for comparative purposes. The computed first hyperpolarizability(\\u0026beta;\\u003csub\\u003estatic\\u003c/sub\\u003e) of 4HC molecule is 12.25 \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-31}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e cm\\u003csup\\u003e5\\u003c/sup\\u003e/esu by B3LYP methods. Theoretically, the first-order hyperpolarizability(\\u0026beta;) of 4HC molecule is higher than the magnitude of urea (\\u0026beta; of urea is 4.5\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-31}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e cm\\u003csup\\u003e5\\u003c/sup\\u003e/esu reported by Ledoux et al. [\\u003cspan class=\\\"CitationRef\\\"\\u003e53\\u003c/span\\u003e]). Thus, this molecule might serve as a prospective building block for NLO materials. The dynamic \\u0026gamma;\\u003csub\\u003estatic\\u003c/sub\\u003e values for the title molecules is 17.75\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:\\\\times\\\\:{10}^{-36}\\\\)\\u003c/span\\u003e\\u003c/span\\u003eesu slightly higher than the cubic hyperpolarizability of para-nitroaniline (p-NA) (\\u0026gamma; \\u003csub\\u003ep-NA\\u003c/sub\\u003e\\u0026thinsp;=\\u0026thinsp;12.71\\u0026times;10\\u003csup\\u003e-36\\u003c/sup\\u003e esu) given in [\\u003cspan class=\\\"CitationRef\\\"\\u003e54\\u003c/span\\u003e]. Thus, 4HC shows good NLO response. The degenerate four wave mixing (DFWM) \\u0026gamma; (-\\u0026omega;; \\u0026omega;, -\\u0026omega;, \\u0026omega;) and frequency dependent quadratic refractive index (\\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{n}_{2}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e) values are 32294.67 au and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:2.674\\\\:\\\\times\\\\:{10}^{-18}\\\\:({cm}^{2}/W)\\\\)\\u003c/span\\u003e\\u003c/span\\u003e respectively for 4HC.\\u003c/p\\u003e\\n\\u003cp\\u003eNonlinear refraction is a key nonlinear optical mechanism in isotropic media, including all gases, liquids, and a large class of solids. In dielectric media, nonlinear refraction causes an intensity-dependent increase of the index of refraction, which gives rise to spectral broadening and is the basis for nearly all femtosecond pulse compression mechanisms[\\u003cspan class=\\\"CitationRef\\\"\\u003e52\\u003c/span\\u003e].\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003eNatural bond orbital (NBO) analysis\\u003c/strong\\u003e\\u003c/p\\u003e\\n\\u003cp\\u003eNatural bonding orbital (NBO) study provides an appropriate framework for investigating the transfer of charge and intra- or inter-molecular bonding in molecular systems[\\u003cspan class=\\\"CitationRef\\\"\\u003e55\\u003c/span\\u003e]. The stable interaction between donor and acceptor involves the electron density delocalization of occupied and unoccupied NBOs [\\u003cspan class=\\\"CitationRef\\\"\\u003e44\\u003c/span\\u003e]. The NBO analysis for 4HC at DFT/B3LYP/6-311G++(d,p) level of theory was performed in order to elucidate the conjugation, hyper-conjugation and delocalization of electron density within the molecule. The bond type, occupancy, electron density, hybridization and their corresponding characters of NBOs for 4HC are tabulated in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e10\\u003c/span\\u003e. The atom O is considered to be highly electro-negative as the Pc (polarization coefficient square) value is large. For example, the NBO \\u0026sigma;(O1-C5) is established by the contribution of 67.86% of the electron density of the O1 and 32.14% of the C5 atom. This NBO is originated by the connection of sp\\u003csup\\u003e1.87\\u003c/sup\\u003e (P\\u003csub\\u003eC\\u003c/sub\\u003e = 0.82 and p-character: 65.09%) of the O1 atom and sp\\u003csup\\u003e3.14\\u003c/sup\\u003e (P\\u003csub\\u003eC\\u003c/sub\\u003e = 0.57 and p-character: 75.65%) of the C5 atom.\\u003c/p\\u003e\\n\\u003cp\\u003eThe stabilization energy of a molecule in NBO study is calculated using second-order perturbation theory and is defined by the given equation:\\u003c/p\\u003e\\n\\u003cdiv id=\\\"Equq\\\" class=\\\"Equation\\\"\\u003e\\n\\u003cdiv id=\\\"FileID_Equq\\\" class=\\\"mathdisplay\\\"\\u003e$$\\\\:{E}^{\\\\left(2\\\\right)}={q}_{i}\\\\frac{{\\\\left({F}_{ij}\\\\right)}^{2}}{{\\\\epsilon\\\\:}_{j}-{\\\\epsilon\\\\:}_{i}}$$\\u003c/div\\u003e\\n\\u003c/div\\u003e\\n\\u003cp\\u003ewhere, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}^{\\\\left(2\\\\right)}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e signifies stabilization energy, \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{q}_{i}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e symbolizes orbital occupancy of the donor; ( \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{\\\\epsilon\\\\:}_{j},{\\\\epsilon\\\\:}_{i}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e ) and \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{F}_{ij}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e is the off diagonal and diagonal NBO Fock matrix elements[\\u003cspan class=\\\"CitationRef\\\"\\u003e56\\u003c/span\\u003e]. The more the value of \\u003cspan class=\\\"InlineEquation\\\"\\u003e\\u003cspan class=\\\"mathinline\\\"\\u003e\\\\(\\\\:{E}^{\\\\left(2\\\\right)}\\\\)\\u003c/span\\u003e\\u003c/span\\u003e, the stronger is the association between electron acceptor and donor moieties and a higher degree of conjugation throughout the entire molecular system[\\u003cspan class=\\\"CitationRef\\\"\\u003e17\\u003c/span\\u003e, \\u003cspan class=\\\"CitationRef\\\"\\u003e57\\u003c/span\\u003e].\\u003c/p\\u003e\\n\\u003cp\\u003eThe stabilization energy for few donor-acceptor interactions was tabulated in Table\\u0026nbsp;\\u003cspan class=\\\"InternalRef\\\"\\u003e11\\u003c/span\\u003e. The most significant NBOs are \\u0026pi;(C6-C9) \\u0026rarr;\\u0026pi;*(O3-C12), LP(O3) \\u0026rarr;\\u0026pi;*(O1-C12), LP(O2) \\u0026rarr;\\u0026pi;*(C6-C9) with stabilization energy 24.14, 38.23, 34.46 Kcal/mol respectively. When the donor\\u0026ndash;acceptor interactions arise within the molecular framework, the occupancies and energies of donor orbitals reduce and charge transfer interactions occur. The NBOs interactions probably arise because of the delocalization of \\u0026pi; electrons from one NBO to another or delocalization of lone pair charge density and hence charge transfer interactions occur within the 4HC molecule, which stabilizes the molecular framework.\\u003c/p\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"char\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab10\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 10\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eBond type, occupancy, electron density, p character of significant natural atomic hybrid of the NBO of 4HC\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eBond (A-B)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eOccupancy\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEDA (%)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eEDB (%)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eHybrid\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eAtom\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003ep (%)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(O1-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e67.86\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e32.14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.82sp\\u003csup\\u003e1.87\\u003c/sup\\u003e+0.57sp\\u003csup\\u003e3.14\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.09\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e75.65\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(O1-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e70.11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e29.89\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.84sp\\u003csup\\u003e2.29\\u003c/sup\\u003e+0.55sp\\u003csup\\u003e3.06\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e69.58\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e75.13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(O2-C6)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e66.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e33.02\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.81sp\\u003csup\\u003e1.82\\u003c/sup\\u003e+0.58sp\\u003csup\\u003e2.99\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.54\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e74.81\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(O2-H18)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e74.28\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e25.72\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.86sp\\u003csup\\u003e3.81\\u003c/sup\\u003e+0.51sp\\u003csup\\u003e0.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e79.13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH18\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(O3-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e35.55\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.80sp\\u003csup\\u003e1.43\\u003c/sup\\u003e+0.57sp\\u003csup\\u003e1.87\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO3\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e58.84\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.04\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(O3-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e69.32\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e30.68\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.83p\\u003csup\\u003e1.00\\u003c/sup\\u003e+0.55p\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO3\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.87\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.54\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.02\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e2.08\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.66\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e67.49\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e62.45\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.61\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e55.16\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e44.84\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.74p\\u003csup\\u003e1.00\\u003c/sup\\u003e+0.67p\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C4-C6)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.68\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.32\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e2.18\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.86\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e68.48\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C4-C7)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e52.19\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e47.81\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.72sp\\u003csup\\u003e1.78\\u003c/sup\\u003e+0.69sp\\u003csup\\u003e1.92\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC4\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e63.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.74\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C5-C8)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51.12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e48.88\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e1.63\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.94\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC5\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e61.90\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.99\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.65\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.35\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e1.51\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.69\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e60.10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e62.76\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.81\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e42.03\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e57.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.65p\\u003csup\\u003e1.00\\u003c/sup\\u003e+0.76p\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC6\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.91\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC9\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.56\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e1.83\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.79\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e63.27\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.18\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.69\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e48.30\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51.70\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.69p\\u003csup\\u003e1.00\\u003c/sup\\u003e+0.71p\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.96\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C7-H13)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e61.29\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e38.71\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.78sp\\u003csup\\u003e2.43\\u003c/sup\\u003e+0.62s\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC7\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e70.85\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.51\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.49\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e1.73\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.80\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e63.40\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.31\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.68\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e48.03\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.72p\\u003csup\\u003e1.00\\u003c/sup\\u003e+0.70p\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.95\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C8-H14)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e61.37\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e38.63\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.78sp\\u003csup\\u003e2.39\\u003c/sup\\u003e+0.70s\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC8\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e70.47\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C9-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e51.47\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e48.53\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e2.09\\u003c/sup\\u003e+0.70sp\\u003csup\\u003e1.48\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC9\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e67.66\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e59.59\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C9-H15)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.97\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e61.16\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e38.84\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.78sp\\u003csup\\u003e2.27\\u003c/sup\\u003e+0.62s\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC9\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e69.44\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH15\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C10-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e49.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e50.06\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.71sp\\u003csup\\u003e1.83\\u003c/sup\\u003e+0.71sp\\u003csup\\u003e1.79\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.64\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e64.17\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C10-H16)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e60.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e39.38\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.78sp\\u003csup\\u003e2.46\\u003c/sup\\u003e+0.70s\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC10\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e71.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH16\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026sigma;(C11-H17)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e60.58\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e39.42\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e0.78sp\\u003csup\\u003e2.50\\u003c/sup\\u003e+0.70s\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eC11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e71.39\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eH17\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.05\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O1)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.96\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003esp\\u003csup\\u003e1.91\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e65.16\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O1)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.74\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003ep\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO1\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O2)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003esp\\u003csup\\u003e1.28\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e56.13\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O2)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.84\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003ep\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO2\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.94\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003esp\\u003csup\\u003e0.69\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO3\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e40.98\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP (O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.83\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003ep\\u003csup\\u003e1.00\\u003c/sup\\u003e\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eO3\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e99.87\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"colspec\\\" align=\\\"left\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003ctable id=\\\"Tab11\\\" border=\\\"1\\\"\\u003e\\u003ccaption\\u003e\\n\\u003cdiv class=\\\"CaptionNumber\\\"\\u003eTable 11\\u003c/div\\u003e\\n\\u003cdiv class=\\\"CaptionContent\\\"\\u003e\\n\\u003cp\\u003eStabilization energies for some significant donor acceptor interactions of 4HC\\u003c/p\\u003e\\n\\u003c/div\\u003e\\n\\u003c/caption\\u003e\\n\\u003cthead\\u003e\\n\\u003ctr\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eDonor NBO (i)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eAcceptor NBO (j)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eE2 (kcal/mol)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eE(j)-E(i) (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003cth align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eF(i,j) (a.u.)\\u003c/p\\u003e\\n\\u003c/th\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/thead\\u003e\\n\\u003ctbody\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C4-C5 )\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C6 - C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e19.14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.28\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.068\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e19.83\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.30\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.070\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e15.51\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.30\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.062\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(O3-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e24.14\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.31\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.080\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e9.02\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.31\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.050\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e17.62\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.27\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.064\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e21.35\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.28\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.070\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e23.11\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.27\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.073\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi; (C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e17.20\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.29\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.063\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eCR (O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eRY*(C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.88\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e20.01\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.332\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O1)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.51\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.09\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.075\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O1)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(O3-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e33.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.35\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.097\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O1)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e31.19\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.35\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.097\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O2)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e6.12\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.23\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.078\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O2)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C6-C9)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e34.46\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.37\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.103\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eRY*(C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e17.36\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e1.87\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.161\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(O1-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e38.23\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.55\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.131\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003eLP(O3)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C9-C12)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e16.00\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.71\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.098\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C7-C10)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e197.24\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.01\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.079\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003ctr\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C4-C5)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"left\\\"\\u003e\\n\\u003cp\\u003e\\u0026pi;*(C8-C11)\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e262.59\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.01\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003ctd align=\\\"char\\\" char=\\\".\\\"\\u003e\\n\\u003cp\\u003e0.083\\u003c/p\\u003e\\n\\u003c/td\\u003e\\n\\u003c/tr\\u003e\\n\\u003c/tbody\\u003e\\n\\u003c/table\\u003e\\n\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\u0026nbsp;\\u003c/div\\u003e\\n\\u003cdiv class=\\\"gridtable\\\"\\u003e\\u003cstrong\\u003eg) Application of the study\\u003c/strong\\u003e:\\u003c/div\\u003e\\n\\u003cp\\u003eThe detailed analysis of 4HC's structural, electronic, and optical properties suggests its promising use in many fields. The relatively high LHE value is a crucial indicator that 4HC can efficiently absorb photons and convert light energy, making it a good candidate for active materials in Organic Solar Cells (OSCs). The combination of its lifetime and band gap energy suggests that 4HC can be engineered to manage charge carriers effectively, making it suitable not only for solar cells but also for wide bandgap power devices where stable, high-efficiency energy conversion is required. The molecule exhibits properties favorable for altering light signals, which is the basis for NLO applications. The study's finding that 4HC has favorable Nonlinear Optical (NLO) parameters suggests it can be used in devices that require a non-linear response to intense light. These applications typically include optical switching, optical data storage, frequency doubling, and other advanced photonics technologies. The NBO analysis confirmed that charge transfer interactions contribute significantly to stabilizing the molecular system. This stability is desirable in functional materials where robust and repeatable performance is essential, especially in electronic or optoelectronic devices.\\u003c/p\\u003e\\n\\u003cp\\u003eThe small energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) suggests that 4HC is a reactive molecule, which can be beneficial in certain catalytic or synthetic pathways. The MEP map showing the O3 oxygen atom as an electron-rich center pinpoints the preferred region for electrophilic attack. This information is invaluable for chemists attempting to synthesize novel derivatives of 4HC with tailored properties.\\u003c/p\\u003e\"},{\"header\":\"4. Conclusion\",\"content\":\"\\u003cp\\u003eThe molecular structure of 4-hydroxycumarine (4HC) was thoroughly investigated using DFT and TD-DFT theories to evaluate its potential across several advanced technological fields. The significant structural, molecular and thermodynamic parameters were obtained. The small energy gap suggests that it is a reactive molecule. MEP map shows that oxygen atom (O3) is electron-rich and it is a preferred region for an electrophilic attack. Depending on the medium, the calculated absorption maxima of 4HC lies in the range 268\\u0026ndash;271 nm and emission maxima in the range of and 313\\u0026ndash;319 nm, respectively.\\u003c/p\\u003e\\u003cp\\u003eKey findings indicate that 4HC is highly promising for optoelectronic applications, primarily due to its relatively high Light Harvesting Efficiency (LHE) and favorable electronic parameters (lifetime and band gap energy), making it a strong candidate for active materials in Organic Solar Cells (OSCs) and wide bandgap power devices. Furthermore, the calculated Nonlinear Optical (NLO) parameters suggest its utility in advanced photonics technologies like optical switching and data storage. Chemically, the molecule is predicted to be reactive due to a small HOMO-LUMO energy gap, and the MEP map identifies the O3 oxygen atom as the electron-rich site for electrophilic attack, providing crucial guidance for the synthesis of new derivatives. Finally, NBO analysis confirmed that significant charge transfer interactions stabilize the molecular system, which is vital for robust performance in functional electronic and optoelectronic devices.\\u003c/p\\u003e\"},{\"header\":\"Declarations\",\"content\":\"\\u003ch2\\u003e\\u003cstrong\\u003eEthical Approval:\\u003c/strong\\u003e\\u003c/h2\\u003e\\n\\u003cp\\u003eNot applicable\\u003c/p\\u003e\\n\\u003ch2\\u003eConflicts of interest/Competing interests:\\u003c/h2\\u003e\\n\\u003cp\\u003eAuthors had no conflict of interest.\\u003c/p\\u003e\\n\\u003ch2\\u003eFunding:\\u003c/h2\\u003e\\n\\u003cp\\u003eThis research did not receive funding.\\u003c/p\\u003e\\n\\u003ch2\\u003eAuthor Contribution\\u003c/h2\\u003e\\n\\u003cp\\u003eHema: Writing \\u0026ndash; original draft, Methodology, Data curation. Nisha Fatma: data curation, Formal analysis, Conceptualization. Tara Bhatt: Formal analysis, review \\u0026amp; editing.\\u003c/p\\u003e\\n\\u003ch2\\u003eAcknowledgement\\u003c/h2\\u003e\\n\\u003cp\\u003eOne of the authors, Dr. Hema is thankful to Prof. Archana Gupta, HOD, Department of Applied Physics, MJP Rohilkhand University Bareilly, India for the Gaussian 09 facilities.\\u003c/p\\u003e\\n\\u003cp\\u003e\\u003cstrong\\u003eAvailability of data and material\\u0026nbsp;(data transparency):\\u003c/strong\\u003e Supplementary file.\\u003c/p\\u003e\\n\\u003ch2\\u003eCode availability:\\u003c/h2\\u003e\\n\\u003cp\\u003eGaussian and Gauss-view programmes are used for present work.\\u003c/p\\u003e\\n\\u003cp\\u003eGaussian site: \\u003cspan class=\\\"ExternalRef\\\"\\u003e\\u003cspan class=\\\"RefSource\\\"\\u003ehttps://gaussian.com/\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/p\\u003e\"},{\"header\":\"References\",\"content\":\"\\u003col\\u003e\\u003cli\\u003e\\u003cspan\\u003eYusufzai SK, Khan MS, Sulaiman O, Osman H, Lamjin DN (2018) Molecular docking studies of coumarin hybrids as potential acetylcholinesterase, butyrylcholinesterase, monoamine oxidase A/B and β-amyloid inhibitors for Alzheimer\\u0026rsquo;s disease. 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J Fluoresc 31:1719\\u0026ndash;1729. \\u003cspan class=\\\"ExternalRef\\\"\\u003e\\u003cspan class=\\\"RefSource\\\"\\u003ehttps://doi.org/10.1007/S10895-021-02788-Z/TABLES/6\\u003c/span\\u003e\\u003cspan address=\\\"10.1007/S10895-021-02788-Z/TABLES/6\\\" targettype=\\\"DOI\\\" class=\\\"RefTarget\\\"\\u003e\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/span\\u003e\\u003c/li\\u003e\\u003c/ol\\u003e\"}],\"fulltextSource\":\"\",\"fullText\":\"\",\"funders\":[],\"hasAdminPriorityOnWorkflow\":false,\"hasManuscriptDocX\":true,\"hasOptedInToPreprint\":true,\"hasPassedJournalQc\":\"\",\"hasAnyPriority\":true,\"hideJournal\":true,\"highlight\":\"\",\"institution\":\"\",\"isAcceptedByJournal\":false,\"isAuthorSuppliedPdf\":false,\"isDeskRejected\":\"\",\"isHiddenFromSearch\":false,\"isInQc\":false,\"isInWorkflow\":false,\"isPdf\":false,\"isPdfUpToDate\":true,\"isWithdrawnOrRetracted\":false,\"journal\":{\"display\":true,\"email\":\"info@researchsquare.com\",\"identity\":\"researchsquare\",\"isNatureJournal\":false,\"hasQc\":true,\"allowDirectSubmit\":true,\"externalIdentity\":\"\",\"sideBox\":\"\",\"snPcode\":\"\",\"submissionUrl\":\"/submission\",\"title\":\"Research Square\",\"twitterHandle\":\"researchsquare\",\"acdcEnabled\":true,\"dfaEnabled\":false,\"editorialSystem\":\"\",\"reportingPortfolio\":\"\",\"inReviewEnabled\":false,\"inReviewRevisionsEnabled\":true},\"keywords\":\"DFT and TD-DFT, Natural bonding orbital (NBO) and NLO (nonlinear optical) properties\",\"lastPublishedDoi\":\"10.21203/rs.3.rs-8112972/v1\",\"lastPublishedDoiUrl\":\"https://doi.org/10.21203/rs.3.rs-8112972/v1\",\"license\":{\"name\":\"CC BY 4.0\",\"url\":\"https://creativecommons.org/licenses/by/4.0/\"},\"manuscriptAbstract\":\"\\u003cp\\u003eThe present work focusses on computational analysis of the molecular structure, spectroscopic, natural bonding orbital (NBO) and the NLO (non-linear optical) properties of 4-hydroxycoumarin (4HC). With the help of computation DFT and TD-DFT study, the geometrical parameters, molecular orbitals (MOs), electrostatic potential, reactivity parameters and thermodynamic properties of 4-hydroxycumarine (4HC) was explored. Also, the absorption and emission spectra of 4HC in certain polar protic, polar aprotic and non-polar solvents and in gas phase were estimated using TD-DFT method. Theoretically calculated absorption in different solvent lies in 268 to 271 nm range and while the emission lies in 313 nm \\u0026ndash; 319 nm range depending on the environment. The natural bonding orbital (NBO) and the NLO (non-linear optical) properties including polarizability, first-order hyperpolarizability and dipole moment were also computed. The photophysical behaviour of 4HC is attributed to both specific and non-specific solute-solvent interactions. In this article, Pockel, dc-Kerr, ESHG (electric field induced second harmonic generation), degenerate four-wave mixing coefficients and nonlinear refractive indices from the first and second order hyperpolarizability calculations at Nd:YAG Laser wavelength is reported.\\u003c/p\\u003e\",\"manuscriptTitle\":\"Molecular Structure, Spectroscopic Characterization, and Nonlinear Optical Properties of 4-Hydroxycoumarin: A DFT Approach\",\"msid\":\"\",\"msnumber\":\"\",\"nonDraftVersions\":[{\"code\":1,\"date\":\"2025-11-17 05:47:26\",\"doi\":\"10.21203/rs.3.rs-8112972/v1\",\"editorialEvents\":[{\"type\":\"communityComments\",\"content\":0}],\"status\":\"published\",\"journal\":{\"display\":true,\"email\":\"info@researchsquare.com\",\"identity\":\"researchsquare\",\"isNatureJournal\":false,\"hasQc\":true,\"allowDirectSubmit\":true,\"externalIdentity\":\"\",\"sideBox\":\"\",\"snPcode\":\"\",\"submissionUrl\":\"/submission\",\"title\":\"Research Square\",\"twitterHandle\":\"researchsquare\",\"acdcEnabled\":true,\"dfaEnabled\":false,\"editorialSystem\":\"\",\"reportingPortfolio\":\"\",\"inReviewEnabled\":false,\"inReviewRevisionsEnabled\":true}}],\"origin\":\"\",\"ownerIdentity\":\"84347294-a52b-482d-81f6-ec5e0260ef80\",\"owner\":[],\"postedDate\":\"November 17th, 2025\",\"published\":true,\"recentEditorialEvents\":[],\"rejectedJournal\":[],\"revision\":\"\",\"amendment\":\"\",\"status\":\"posted\",\"subjectAreas\":[],\"tags\":[],\"updatedAt\":\"2025-11-18T07:39:19+00:00\",\"versionOfRecord\":[],\"versionCreatedAt\":\"2025-11-17 05:47:26\",\"video\":\"\",\"vorDoi\":\"\",\"vorDoiUrl\":\"\",\"workflowStages\":[]},\"version\":\"v1\",\"identity\":\"rs-8112972\",\"journalConfig\":\"researchsquare\"},\"__N_SSP\":true},\"page\":\"/article/[identity]/[[...version]]\",\"query\":{\"redirect\":\"/article/rs-8112972\",\"identity\":\"rs-8112972\",\"version\":[\"v1\"]},\"buildId\":\"8U1c8b4HqxoKbykW_rLl7\",\"isFallback\":false,\"isExperimentalCompile\":false,\"dynamicIds\":[84888],\"gssp\":true,\"scriptLoader\":[]}","source_license":"CC-BY-4.0","license_restricted":false}