Insights from computational approach into dynamic NLO and electronic properties of N’- (4-X-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazides

Insights from computational approach into dynamic NLO and electronic properties of N’- (4-X-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazides | 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 Insights from computational approach into dynamic NLO and electronic properties of N’- (4-X-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazides Justice Chinonso Eze, Nathanael Damilare Ojo, Emmanuel Yeye, Nnenna Winifred Odozi, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7298441/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 17 You are reading this latest preprint version Abstract The electronic structure, nonlinear optical (NLO) behavior, and solvent-dependent properties of two indole-based Schiff bases were systematically explored using density functional theory (DFT) and time-dependent DFT (TD-DFT). Key quantum chemical and reactivity descriptors were calculated to evaluate their optoelectronic potential. Urea was employed as a benchmark NLO prototype. Remarkably, both Schiff bases demonstrated significantly higher NLO responses than urea, with first hyperpolarizabilities indicative of efficient second harmonic generation (SHG). Furthermore, solvation studies revealed a pronounced enhancement in LHE (~ 90%) in polar media, underscoring the strong solvent dependence of their photophysical behavior. The modest HOMO–LUMO energy gaps (4.04–4.32 eV) and elevated hyperpolarizabilities highlight the compounds’ promise as tunable organic NLO materials. These findings establish a structure property framework for advancing Schiff base derivatives in optoelectronic applications. Indole Schiff bases DFT nonlinear optics hyperpolarizability light harvesting efficiency solvent effects Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 INTRODUCTION There has been massive development of photonic and optoelectronic devices in our everyday life due to their relative importance. Photonic devices are developed to employ the propagation, diffraction, interference, and polarization of light for the transfer, storage, and processing of information [ 1 ]. Optoelectronics interconverts optical and electronic signals as to control and manipulate light [ 2 ]. Such materials that have potentials to respond to light in peculiar ways are of high demand [ 3 ]. Due to the versatility of Schiff bases with respect to their synthesis routes, there is high importance attached to the Schiff base compounds, this is due to the ease for molecular structure optimization [ 4 ]. Schiff bases are obtained when carbonyl compounds and primary amines are condensed. Schiff bases are known for their catalytic properties and their high demand for use in light emitting materials [ 5 ]. Nonlinear optical properties of Schiff bases have been studied using experimental and computational approaches [ 5 – 8 ]. Cu (II) ligand Schiff base complexes have been synthesized and characterized by Tahmasbi ( et al ) [ 9 ] as well as their nonlinear optical properties. Also, Ali et al [ 10 ], using z-scan as well as DFT calculations investigated Co/Cu metal complex to study their nonlinear optical properties. The need to progressively enhance the optical properties of NLO materials propels the study of Schiff bases for the design of high-order harmonic generators. NLO properties of an optical material could be improved by π-bond extension, incorporating electronic push-pull moieties, fabricating low-energy band gap materials, ensuring asymmetrical charge distribution [ 11 , 12 ]. For second harmonic generation (SHG) materials, designing noncentrosymmetric materials is important for nonzero second-order nonlinear optical susceptibility [ 13 ]. Computational studies have gained much acceptance due to the insight they provide in the practical studies of certain models and principles which leads to enhanced practical solutions to existing problems hence, innovations [ 14 , 15 ]. Density functional theory (DFT) provides necessary knowledge about the electron density of atoms of compounds, hence simplifies the wave function problems, therefore it is rampantly used [ 16 ]. The DFT calculation helps in the prediction of molecular geometries, electronic structures, vibrational frequencies, and reaction energies of compounds and also predicts the possible experimental observations and their interpretations [ 17 ]. DFT calculations have been employed in the computation of time-independent and time-dependent properties to account for the quantum descriptors, respectively [ 18 ]. In the exploration of optical applications of small and large systems, DFT has proved essential in calculating the multipole moments and rationalizing the electric susceptibility, thereby gaining insights into the nonlinear optical properties of the materials [ 19 ]. The accuracy of the density functional approach depends mainly on the choice appropriate basis sets. Polar basis sets have been reported to improve the comparability of DFT results to experimental findings [ 20 ]. In the current work, hybrid functional; Becke-3-Lee-Yang-Parr (B3LYP) approach with 6-311 + + G (d,p) basis set was adopted to study the nonlinear optical (NLO) and molecular properties of the Schiff bases. The time dependent self-consistent field extension of DFT was utilized to investigate the properties of the excited state. [ 21 ]. Therefore, this study aims to account for the molecular, electronic and nonlinear optical properties of N’-(3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazide (DBC) and N’-(4-bromo-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazide (BBC), to ascertain their potential optical applications. The synthesis and characterization of the studied Schiff bases DBC and BBC have been reported in the literature [ 22 ]. However, the molecular stability, electronic and light-harvesting efficiency of these materials are explored for the first time. Also, we report the static optical properties, and the frequency-dependent optical response (electrooptic Pockels effect, electrooptic Kerr effect, dynamic second harmonic generation and direct current second harmonic generation) of the substituted indole-3-carbohydrazides for the first time for potential applications in optical devices. COMPUTATIONAL METHODS Gaussian’09 programme was used for the quantum chemical calculations [ 23 ]. The Schiff bases DBC and BBC were geometrically optimized using DFT by employing B3LYP and 6-311 + + G(d,p). The quantum chemical calculations were done in the gas phase and in various solvents to account for the solvent effects on the properties of DBC and BBC [ 4 ]. To determine the excited state properties, time-dependent density functional theory (TD-DFT) was used to obtain the excitation energies (E ex ), then the transition intensities was accounted for by the oscillator strength, f [ 24 ]. To establish the NLO properties of DBC and BBC, the values of the polarizability (α), dipole moment (µ), total first-order hyperpolarizability (β tot ) and second order hyperpolarizability (γ) were calculated using the formulas in literature [ 25 ]. The effects of solvents such as cyclohexane, tetrahydrofuran (THF), dichloromethane (DCM), acetonitrile (ACN), propanol, ethanol and methanol, on the NLO properties of the materials were studied [ 26 ]. RESULTS Table 1 Quantum chemical parameters of DBC and BBC Compound Energy(a.u) E LUMO (eV) E HOMO (eV) ΔE(eV) I A DBC in Gas -1086.33 -1.61 -5.93 4.32 5.93 1.61 DBC in Cyclohexane -1086.35 -1.82 -5.99 4.17 5.99 1.82 DBC in THF -1086.36 -1.86 -6.09 4.23 6.09 1.86 DBC in DCM -1086.36 -1.93 -6.05 4.12 6.05 1.93 DBC in Propanol -1086.36 -1.95 -6.07 4.12 6.07 1.95 DBC in Methanol -1086.36 -1.90 -6.11 4.21 6.11 1.90 DBC in Ethanol -1086.36 -1.90 -6.11 4.21 6.11 1.90 DBC in ACN -1086.36 -1.90 -6.11 4.21 6.11 1.90 BBC in Gas -3659.87 -1.89 -6.03 4.14 6.03 1.89 BBC in Cyclohexane -3659.88 -1.97 -6.08 4.11 6.08 1.97 BBC in DCM -3659.90 -2.01 -6.06 4.05 6.06 2.01 BBC in THF -3659.90 -2.00 -6.05 4.05 6.05 2.00 BBC in Propanol -3659.90 -2.02 -6.06 4.04 6.06 2.02 BBC in Ethanol -3659.90 -2.03 -6.07 4.04 6.07 2.03 BBC in Methanol -3659.90 -2.03 -6.07 4.04 6.07 2.03 BBC in ACN -3659.90 -2.03 -6.07 4.04 6.07 2.03 Table 2 Electronic absorption parameters of DBC E ex (eV) λ(nm) ƒ LHE(%) DBC in Gas 3.79 327 0.04 9 3.93 315 0.70 4.29 289 0.15 4.39 283 0.01 DBC in Cyclohexane 3.70 335 0.86 86 3.88 320 0.09 4.11 301 0.06 4.33 287 0.01 DBC in THF 3.74 331 0.36 56 3.79 328 0.55 4.24 293 0.26 4.32 287 0.01 DBC in DCM 3.65 340 0.88 87 3.87 320 0.07 4.09 303 0.12 4.27 290 0.01 DBC in ACN 3.71 335 0.37 57 3.75 331 0.52 4.23 293 0.27 4.29 289 0.00 DBC in Ethanol 3.71 335 0.37 57 3.75 331 0.52 4.23 293 0.27 4.29 289 0.00 DBC in Methanol 3.71 334 0.35 55 3.75 331 0.53 4.23 293 0.27 4.29 289 0.00 DBC in Propanol 3.65 340 0.87 87 3.87 320 0.06 4.09 303 0.14 4.26 291 0.01 Table 3 Electronic absorption parameters of BBC E ex (eV) λ(nm) ƒ LHE(%) BBC in Gas 3.75 330 0.88 87 4.03 308 0.04 4.14 299 0.10 4.30 288 0.00 BBC in Cyclohexane 3.64 341 1.03 91 3.99 311 0.10 4.12 301 0.10 4.24 292 0.01 BBC in THF 3.58 346 1.03 91 3.93 315 0.03 4.01 309 0.14 4.22 294 0.01 BBC in DCM 3.58 346 1.04 91 3.93 315 0.03 4.01 309 0.15 4.21 294 0.01 BBC in Propanol 3.58 347 1.02 90 3.93 315 0.03 4.01 309 0.17 4.20 295 0.01 BBC in ACN 3.58 347 1.01 90 3.93 315 0.03 4.02 309 0.18 4.20 295 0.01 BBC in Ethanol 3.58 347 1.01 90 3.93 315 0.03 4.01 309 0.17 4.20 295 0.01 BBC in Methanol 3.58 346 1.00 90 3.93 315 0.03 4.02 309 0.18 4.20 295 0.01 Table 4 Static optical parameters of DBC Compound µ α β x β y β z β tot /10 − 50 γ/10 − 61 (D) (a.u) (a.u) (a.u) (a.u) (C 3 M 3 J − 2 ) (C 4 M 4 J − 3 ) DBC in Gas 5.83 121.59 350.63 353.00 -437.17 2.12 4.04 DBC in Cyclohexane 8.74 129.60 -162.86 -179.77 -22.00 0.78 3.96 DBC in THF 8.79 115.78 423.17 384.84 -431.38 2.30 3.87 DBC in DCM 10.58 128.35 190.42 -219.12 25.47 0.93 3.93 DBC in Propanol 10.95 128.11 -195.64 -227.21 -26.36 0.97 3.92 DBC in Ethanol 9.37 111.25 -304.26 -108.03 -28.83 1.04 3.68 DBC in Methanol 9.42 110.95 -354.35 -108.93 -28.95 1.19 3.68 DBC in ACN 9.44 111.11 -354.76 -109.30 -29.02 1.19 3.68 [Urea in vacuum; µ = 3.88 D; α = 34.06 a.u.; β tot = 0.453 × 10 − 51 C 3 m 3 J − 2 , γ = 5.97×10 − 63 C 4 m 4 J − 3 ] Table 5 Static optical parameters of BBC Compound µ α β x β y β z β tot/10 −49 γ/10 − 60 (D) (a.u) (a.u) (a.u) (a.u) (C 3 M 3 J − 2 ) (C 4 M 4 J − 3 ) BBC in Gas 6.60 154.16 -881.25 -614.99 -524.16 0.38 0.55 BBC in Cyclohexane 8.10 156.03 -4602.64 -799.55 671.26 1.51 1.17 BBC in THF 11.63 153.50 -4671.93 -426.29 429.23 1.51 1.16 BBC in DCM 11.77 153.41 -4675.86 -419.74 430.45 1.51 1.16 BBC in Propanol 12.16 153.16 -4687.65 -401.37 427.68 1.51 1.17 BBC in Ethanol 12.12 153.17 -4690.51 -400.26 431.66 1.52 1.17 BBC in Methanol 12.28 153.10 -4691.74 -396.67 429.10 1.52 1.17 BBC in ACN 12.30 153.10 -4698.47 -395.98 429.43 1.52 1.16 [Urea in vacuum; µ = 3.88 D; α = 34.06 a.u.; β tot = 0.453 × 10 − 51 C 3 m 3 J − 2 , γ = 5.97×10 − 63 C 4 m 4 J − 3 ] Table 6 Frequency-dependent NLO properties of DBC and BBC at 1064nm ( β * 10 − 50 C 3 m 3 J − 2 ; γ * 10 − 61 C 4 m 4 J − 3 ) CPD α (a.u) β || β tot β (-2w;w,w) β (-w;w,0) β (0;0,0) γ || (-2w;w,w,0) γ || (-w;w,0,0) γ || (0;0,0,0) DBC 285.14 0.19 4.33 4.06 2.17 1.86 63.33 49.48 43.95 BBC 311.01 0.30 1.45 7.56 4.56 3.99 442.64 252.98 202.84 DISCUSSION Molecular orbital energies The thermodynamic stability of DBC and BBC which relates to the total energy of the system (E = -1086.19 a.u. and − 3659.73 a.u. respectively, as shown in Table 1 ) decreased with increasing polarity for the energy in vacuum for both DBC and BBC, which suggests that better thermodynamic stability is conferred on the system in polar environment [ 4 , 25 ]. The relatively high E HOMO of DBC and BBC (− 5.93 eV and − 6.03 eV respectively) in vacuum suggests that they possess low ionization potential, hence, will be a good electron donor. The E HOMO values for the Schiff bases DBC and BBC decreased with increasing solvent polarity invariably the ionization potential increases with increasing solvent polarity. The E LUMO follows a similar trend with E HOMO . The E LUMO values of DBC (-1.61 eV) and BBC (-1.89 eV) decrease with increasing solvent polarity for both DBC and BBC. The energy gap (ΔE) which measures the frontier orbital energies (E LUMO – E HOMO ) slightly decreased with increasing solvent polarity, hence, the electron affinity increases indicating a better chemical reactivity and kinetic stability in solvent medium for both DBC and BBC [ 27 ]. The band gap (ΔE) of DBC and BBC in gas is 4.32 eV and 4.14 eV, respectively. This suggests that DBC and BBC displayed low band gaps, and potential application in semiconducting devices [ 28 ]. Electrostatic potential (ESP) and the frontier orbital maps The electrostatic potential maps visually expand the electron density distribution within DBC and BBC, hence, give important information about the electronic properties by dissecting the intermolecular charge transfer and π-conjugated systems of the Schiff bases DBC and BBC [ 29 ]. The negative electrostatic potential regions (red, yellow) in the maps indicate areas prone to attack by a positive test charge, while the positive potential regions (blue) are prone to nucleophilic attack. From Figs. 1 and 2 , the negative electrostatic potentials were observed around the carbonyl oxygen indicating that the carbonyl region was the nucleophilic site on the molecule. Similar nucleophilic sites were observed around the methoxy oxygen (DBC). The blue region is basically observed around the indole nitrogen and carbon which indicates the susceptible sites to nucleophilic attack. The HOMO of DBC and BBC are delocalized over the electron-rich nitrogen and oxygen of the azomethine group as well as the neighboring aromatic rings, hence, the electron density is primarily located in these regions. Conversely, the LUMO distributes over the aromatic rings and the carbonyl group as shown in Fig. 3 . Electronic properties of DBC and BBC Eighteen excited states were calculated with four prominent transitions reported for DBC and BBC in order of their increasing energy (Tables 2 and 3 ). The lowest energy transition of DBC in gas at 330 nm (ƒ= 0.04) has little or no contribution to the band intensity due to the low oscillator strength. Therefore, the transition is forbidden [ 30 ]. However, the major contributions to the smooth and broad low energy band of DBC arose from the second low-energy transition. In cyclohexane, tetrahydrofuran and propanol, the first excitation energy experienced significant enhancement in intensity which could partly be attributed to intensity borrowing from the neighboring allowed transition and the solvent molecules [ 31 ]. Furthermore, the low-energy band of DBC underwent bathochromic shift [ 32 ] as the solvent polarity increases. This could be as a result of the excited state stabilization by polar solvent as shown in Fig. 4 . This suggests that the S 0 \(\:\to\:\) S 1 transition is essentially of π → π* character. The low-energy transition of BBC at 330 nm (ƒ= 0.88) undergoes bathochromic shift with increasing solvent polarity, as shown in Figs. 4 and 5 . This could be due to polar excited state stabilization with increasing solvent polarity. This bathochromic shift suggests that the S 0 → S 1 transition is also of π → π* character. The high oscillator strength of this Schiff base suggests that the transition is allowed. The intensity of the low-energy absorption band of DBC arises from the second transition at 315 nm (ƒ= 0.70) in vacuum. On the contrary, the band intensity of the low-energy absorption band of BBC stems majorly from the first transition at 330 nm (ƒ= 0.88) in vacuum. The light harvesting efficiencies (LHEs) of the materials were determined using the oscillator strengths of the low-energy transitions in gas phase and solvent environment (Figs. 4 and 5 ). The LHEs were solvent dependent. The optical absorption windows of DBC and BBC were essentially in the UV region. The LHEs of DBC and BBC were in the range 9–87% and 87–91%, respectively. This reveals that BBC has a good potential for photovoltaic applications [ 33 ]. Nonlinear and Optical Properties of DBC and BBC Being a standard for nonlinear optical materials, single point energy calculation on urea (CH 4 N 2 O) was conducted in vacuum for comparison with DBC and BBC. The hyperpolarizabilities obtained for DBC and BBC in the gas phase, were compared to that of urea [ 10 , 25 ]. Tables 4 and 5 show the NLO parameters of DBC and BBC, respectively in vacuum and in different solvents. Large dipole moment which basically contributes to the strong interaction with electric fields has been reported for urea which enhances its nonlinear optical properties [ 34 ]. Interestingly, DBC and BBC displayed dipole moments that are 50.3% and 70.1% larger than that of urea. This shows that both DBC and BBC have contributions to the optical properties from the electric dipole components of the materials. The large dipole moments (an indicator of wide charge separation) observed for DBC and BBC could be attributed to asymmetric charge distribution [ 35 ]. The observed larger dipole moment of BBC than DBC can be attributed to the deactivating effect of the additional asymmetric charge due to the presence of electron withdrawing halogen group of BBC. Additionally, the dipole moment of the indole-3-carbohydrazide systems increased as the solvent polarity increased, with the dipole moment of DBC and BBC in propanol being 87.8% and 84.2%, respectively, greater than in the gas phase. This could be attributed to improved charge separation and redistribution as the polarity increased [ 36 ]. The polarizabilities and hyperpolarizabilities of the organic molecules determine the ease of charge redistribution under the influence of applied electric field [ 37 ]. Relative to the polarizability of urea (34.06 a.u), the polarizability of DBC and BBC in vacuum were 3.6 and 4.5 times higher, indicating good optical potentials. Comparing the hyperpolarizabilities of DBC and BBC in different solvents, it was observed that the values changed significantly depending on the solvent especially for DBC. This indicates that the solvent environment strongly influences the hyperpolarizabilities of DBC and BBC. The notable changes in the values of β x , β y , β z , β tot , and γ, as shown in Table 5 , gave information about the solvent effect on the optical response of DBC and BBC to external electric fields. Moreover, the β tot of DBC and BBC were 47 times and 85 times higher than urea, respectively [ 20 ]. This second harmonic generation (SHG) property for DBC and BBC varies as the solvent polarity increases, indicating that the DBC and BBC are promising NLO materials and that their NLO properties are solvent dependent. Although the second hyperpolarizability of DBC decreased as solvent polarity increased, the bromo-substituted counterpart BBC showed a reverse. The second-order hyperpolarizability (γ) which relates to the third harmonic generation (THG) property [ 25 ] varies with increasing solvent polarity for DBC and BBC indicating that the Schiff bases possess solvent-dependent THG. Interestingly, the γ of DBC and BBC are approximately 68 and 92 times greater than urea, respectively, which suggests that they have excellent potential for use in two-photon absorption, THG as well as self-phase modulation [ 38 ]. Frequency dependent NLO Properties Table 6 presents the computed frequency-dependent NLO properties of DBC and BBC. The parameter β || denotes the component of the first-order hyperpolarizability along the molecular z-axis. BBC exhibits a 61% increase in β || compared to DBC, indicating a stronger directional nonlinear optical response. The mean polarizability (α) , which measures the linear response of a molecule to an applied electric field, is 9% higher in BBC than in DBC. This modest increase suggests that BBC is slightly more polarizable and may interact more readily with external fields in linear conditions. In contrast, β tot , the total first hyperpolarizability representing the overall NLO response irrespective of direction, is 199% greater in DBC than in BBC. This substantial difference implies that while BBC shows stronger direction-specific response, DBC is the more efficient material in terms of overall first-order NLO activity. The dynamic hyperpolarizabilities at various optical frequencies provide further insight: β (− 2ω; ω, ω) , relevant to second harmonic generation (SHG), is 86% higher in BBC, suggesting greater SHG efficiency. β (−ω; ω, 0) , associated with the electro-optic Pockels effect, is 110% higher in BBC, reflecting enhanced modulation potential under applied electric fields. β (0; 0, 0) , the static first hyperpolarizability, is 115% higher in BBC, confirming its stronger zero-frequency response. Higher-order NLO behavior is captured by the second hyperpolarizability components, γ|| , which describe third-order phenomena such as third harmonic generation (THG), two-photon absorption (TPA), and the intensity-dependent refractive index. The direct current second harmonic generation [DCSHG: γ || (− 2ω; ω, ω, 0) ] is 599% greater in BBC; the electrooptic Kerr effect [EOKE: γ || (−ω; ω, 0, 0) ] is 411% greater, and γ || (0; 0, 0, 0) (static third-order response) is 362% greater. These dramatic enhancements indicate that BBC possesses a markedly superior third-order nonlinear optical profile, making it a strong candidate for applications in optical switching, TPA-based imaging, and photonic devices. Also, the dynamic NLO parameters are greater than their static counterparts. Similar laser-induced enhancement of NLO properties has been reported in the literature [ 39 , 40 ]. CONCLUSION The electronic and optical properties of two Schiff bases DBC and BBC were calculated and reported. The kinetic stability of the materials was investigated via energy gap. With respect to vacuum, ΔE of the DBC (4.12–4.32 eV) and BBC (4.04–4.14 eV) was stabilized as solvent polarity increased, indicating improved chemical reactivity in polar medium. High light harvesting efficiencies of the studied materials determined from the low-energy bands suggested their potential applications in photovoltaics. The calculated NLO values (first and second hyperpolarizabilities) of DBC and BBC were greater than those of urea, hence DBC and BBC have excellent nonlinear optical properties. Abbreviations HOMO Highest Occupied Molecular Orbital LUMO Lowest Unoccupied Molecular Orbital E HOMO Energy of the Highest Occupied Molecular Orbital E LUMO Energy of the Lowest Unoccupied Molecular Orbital DBC N’—(3,5—dimethoxybenzylidene)—1H—indole—3—carbohydrazide BBC N’—(4—bromo—3,5—dimethoxybenzylidene)—1H—indole—3—carbohydrazide DFT Density Functional Theory B3LYP Becke—3—Lee—Yang—Parr TD DFT—Time—Dependent Density Functional Theory NLO Nonlinear Optical DBAP 2—(4—(dimethyl amino) benzylidene amino) phenol SHG Second Harmonic Generation LHE Light Harvesting Efficiency THF Tetrahydrofuran DCM Dichloromethane ACN Acetonitrile CPCM Conductor—like Polarizable Continuum Model TPA Two—Photon Absorption THG Third Harmonic Generation UV Ultraviolet DCSHG Direct Current Second Harmonic Generation EOKE Electrooptic Kerr Effect Declarations Conflict of interest The authors declare that there is no conflict of interest. Funding Not applicable Ethical approval Not applicable Informed consent Not applicable Clinical trial registration Not applicable Consent to publish Not applicable Consent to Participate Not applicable Data Availability Data sharing not applicable to this article as no datasets were generated or analysed during the current study. Author Contributions J.C.E wrote the main manuscript text, involved in software visualization, investigation, and contributed to the formal analysis. N.D.O participated in the conceptualization, investigation, methodology, resources, formal analysis, software visualization, writing (original and editing). E.O.Y was involved in the investigation and formal analysis. N.W.O contributed to the investigation, methodology, formal analysis, writing (editing). N.O.O was involved in the conceptualization, formal analysis, investigation, supervision of the research and writing (editing). All authors reviewed the manuscript. References He C, Shen Y, Forbes A. 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Montgomery Jr., Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith Ta, Kobayashi R, Normand J, Raghavachari K, a., Rendell P, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Morokuma K, Farkas O. J.B. Foresman, D.J. Fox, G16_B01, (2016) Gaussian 16, Revision B.01, Gaussian, Inc., Wallin. Oladipo SD, Obi-Egbedi NO, Adeoye MD, Ojo ND, Badeji AA. Studies on the effect of solvents on the electronic absorption spectra of 4-phenylmorpholine and 1-phenylpyrrole. Sci Africana. 2023;22:243–54. https://doi.org/10.4314/sa.v22i1.21 . Obi-Egbedi NO, Ojo ND, Synthesis LH. Efficiency, Photophysical and Nonlinear Optical Properties of 3-(5-(4-hydroxybenzylideneamino)naphthalen-1-yliminomethyl)phenol: Spectroscopic and Quantum chemical approach. Res Chem Intermed. 2021;47:5249–66. https://doi.org/10.1007/s11164-021-04579-4 . Promkatkaew M, Suramitr S, Karpkird T, Ehara M, Hannongbua S. DFT/TD-DFT investigation on the photoinduced electron transfer of diruthenium and viologen complexes. J Lumin. 2020;222:117121. https://doi.org/10.1016/j.jlumin.2020.117121 . Fankam Fankam JB, Ejuh GW, Nya FT, Ndjaka JMB. Study of electronic structure, optoelectronics, linear and nonlinear optical properties and chemical descriptors of dibromodinitrofluorescein isomers in gasphase and solvent media using abinitio and DFT methods. Chin J Phys. 2020;66:461–73. https://doi.org/10.1016/j.cjph.2020.05.015 . Tesch MF, Golnak R, Ehrhard F, Schön D, Xiao J, Atak K, Bande A, Aziz EF. Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray–TD-DFT Approach, Chem. - A Eur. J. 2016;22:12040–9. https://doi.org/10.1002/chem.201601235 . Jiang XM, Lin SJ, He C, Liu BW, Guo GC. Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation, Angew. Chemie - Int Ed. 2021;60:11799–803. https://doi.org/10.1002/anie.202102504 . Geiregat P, Rodá C, Tanghe I, Singh S, Di Giacomo A, Lebrun D, Grimaldi G, Maes J, Van Thourhout D, Moreels I, Houtepen AJ, Hens Z. Localization-limited exciton oscillator strength in colloidal CdSe nanoplatelets revealed by the optically induced stark effect. Light Sci Appl. 2021;10:1–11. https://doi.org/10.1038/s41377-021-00548-z . Ahmed SA, Obi-Egbedi NO, Bamgbose JT, Adeogun AI. Solvent enhancement of electronic intensity in acridine and 9-aminoacridine. J Saudi Chem Soc. 2016;20:S286–92. https://doi.org/10.1016/j.jscs.2012.11.002 . Bononi FC, Chen Z, Rocca D, Andreussi O, Hullar T, Anastasio C, Donadio D. Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations. J Phys Chem A. 2020;124:9288–98. https://doi.org/10.1021/acs.jpca.0c07038 . Kerraj S, Harbi A, El Mecherfi K, Moussaoui M, Salah M, Belaaouad S, Mohammed M. Computational analysis of ligand design for Ru half-sandwich sensitizers in bulk heterojunction (BHJ) solar cells: Exploring the role of –NO2 group position and π-conjugation in optimizing efficiency. J Indian Chem Soc. 2024;101:101148. https://doi.org/https://doi.org/10.1016/j.jics.2024.101148 . Lecomte F, Lucas B, Grégoire G, Schermann JP, Desfrançois C. Urea and methylurea dipole-bound anions. Phys Chem Chem Phys. 2003;5:3120–5. https://doi.org/10.1039/b304991d . Targema M, Obi-Egbedi NO, Adeoye MD. Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives. Comput Theor Chem. 2013;1012:47–53. https://doi.org/10.1016/j.comptc.2013.02.020 . Nada S, Hagar M, Farahat O, Hasanein AA, Emwas A-H, Sharfalddin AA, Jaremko M, Zakaria MA. Three Rings Schiff Base Ester Liquid Crystals: Experimental and Computational Approaches of Mesogenic Core Orientation Effect, Heterocycle Impact. Molecules. 2022;27:1–19. https://doi.org/10.3390/molecules27072304 . Ojo ND, Krause RW, Obi-Egbedi NO. Electronic and nonlinear optical properties of 3-(((2-substituted-4-nitrophenyl)imino)methyl)phenol. Comput Theor Chem. 2020;1192:113050. https://doi.org/10.1016/j.comptc.2020.113050 . Bosshard C, Bösch M, Liakatas I, Jäger M, Günter P. Second-Order Nonlinear Optical Organic Materials: Recent Developments. Nonlinear Opt Eff Mater. 2000;163–299. https://doi.org/10.1007/978-3-540-49713-4_3 . Olawale MD, Ojo ND, Oyeneyin OE, Adimula VO, Siyanbola TO. Synthesis, Electronic, Dynamic Optical and Adsorption (Monte Carlo and Molecular Dynamics) Properties of Cadmium Picolinate Coordination Polymer-2 (Cp-2). J Comput Biophys Chem. 2025;24:1441–55. https://doi.org/10.1142/S2737416525500310 . Eugene-Osoikhia TT, Olawoyin AS, Aasegh TJ, Odozi NW, Ojo ND, Oyetunde T, Yeye EO, Akong RA, Onche EU, Oyeneyin OE, Oladosu IA. Facile synthesis, characterization, molecular and dynamic optical properties of metronidazole and sulfamethoxazole adducts of tricarbonyl(1-5-η-2-methoxycyclohexadienylium)iron. Discov Chem. 2025;2:1–21. https://doi.org/10.1007/s44371-025-00178-z . Additional Declarations No competing interests reported. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-7298441","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":505982523,"identity":"e547cd29-e04a-489c-bba7-74d90311f529","order_by":0,"name":"Justice Chinonso Eze","email":"","orcid":"","institution":"University of Ibadan","correspondingAuthor":false,"prefix":"","firstName":"Justice","middleName":"Chinonso","lastName":"Eze","suffix":""},{"id":505982524,"identity":"80a3b2ad-205f-42cd-bded-a94752d6f2ac","order_by":1,"name":"Nathanael Damilare Ojo","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA00lEQVRIiWNgGAWjYDCCA1DagL2BgZkkLRIGPAdI1iKRQKQWvuOnUzfz7rCrM5d8Y/i5oMKGgb+9OwGvFskzudtu855JlrCcnWMsPeNMGoPEmbMb8GoxOADS0sYsYXA7x0Cat+0wg4FELgEt59+CtNRLGNw8Y/ybOC03wLYcljC4wWNGnC2SN95uuzm37bjkhjNpZdY8Z9J4CPqF73zuthtv26r5DY4f3nybp8JGjr+9F78WEGDiAVMcBiCSh6ByEGD8AabYHxClehSMglEwCkYeAACLyEvDm/J2VAAAAABJRU5ErkJggg==","orcid":"","institution":"University of Ibadan","correspondingAuthor":true,"prefix":"","firstName":"Nathanael","middleName":"Damilare","lastName":"Ojo","suffix":""},{"id":505982525,"identity":"23139f46-3669-4e85-8731-d32e4d41842e","order_by":2,"name":"Emmanuel Yeye","email":"","orcid":"","institution":"University of Ibadan","correspondingAuthor":false,"prefix":"","firstName":"Emmanuel","middleName":"","lastName":"Yeye","suffix":""},{"id":505982526,"identity":"abe6cf33-fa68-4531-ae87-00db40eed8b3","order_by":3,"name":"Nnenna Winifred 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1","display":"","copyAsset":false,"role":"figure","size":778949,"visible":true,"origin":"","legend":"\u003cp\u003eESP Map of DBC\u003c/p\u003e","description":"","filename":"image1.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/4a6be6fd703e7adf87c34797.png"},{"id":90026316,"identity":"7518d0ad-1e75-4796-80c1-9e7ad902edef","added_by":"auto","created_at":"2025-08-27 14:09:36","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":743632,"visible":true,"origin":"","legend":"\u003cp\u003eESP Map of BBC\u003c/p\u003e","description":"","filename":"image2.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/5721681c3d6697b8ffc2db51.png"},{"id":90027514,"identity":"6a317282-8b72-426f-b9f5-ad6421a5bbb2","added_by":"auto","created_at":"2025-08-27 14:25:36","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":143919,"visible":true,"origin":"","legend":"\u003cp\u003eFrontier molecular orbital maps of DBC\u003c/p\u003e","description":"","filename":"image3.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/0e901f4abb6d006487ea75f0.png"},{"id":90025181,"identity":"15d93e01-e1f7-47ea-a262-a182b6cc25c8","added_by":"auto","created_at":"2025-08-27 14:01:36","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":116378,"visible":true,"origin":"","legend":"\u003cp\u003eFrontier molecular orbital maps of BBC\u003c/p\u003e","description":"","filename":"image4.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/de04dd60ecca36b3f5c0b2e1.png"},{"id":90026319,"identity":"88647dbb-ce7b-4bc0-8365-5760a76f91f8","added_by":"auto","created_at":"2025-08-27 14:09:36","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":92048,"visible":true,"origin":"","legend":"\u003cp\u003eStacked calculated UV-Visible spectra of DBC\u003c/p\u003e","description":"","filename":"image5.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/283074f9686175a5ffc8d449.png"},{"id":90025182,"identity":"d877a736-0da0-4626-bc85-0a38d4b2ed5b","added_by":"auto","created_at":"2025-08-27 14:01:36","extension":"png","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":71389,"visible":true,"origin":"","legend":"\u003cp\u003eStacked calculated UV-Visible spectra of BBC\u003c/p\u003e","description":"","filename":"image6.png","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/2b91ec6ac175e1238d267c1a.png"},{"id":90027913,"identity":"8cad2f34-886c-4af2-9f34-dacc071f52d5","added_by":"auto","created_at":"2025-08-27 14:33:38","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2800958,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7298441/v1/76f05478-62f3-4f51-9305-69567bac4dfc.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Insights from computational approach into dynamic NLO and electronic properties of N’- (4-X-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazides","fulltext":[{"header":"INTRODUCTION","content":"\u003cp\u003eThere has been massive development of photonic and optoelectronic devices in our everyday life due to their relative importance. Photonic devices are developed to employ the propagation, diffraction, interference, and polarization of light for the transfer, storage, and processing of information [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e]. Optoelectronics interconverts optical and electronic signals as to control and manipulate light [\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e]. Such materials that have potentials to respond to light in peculiar ways are of high demand [\u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eDue to the versatility of Schiff bases with respect to their synthesis routes, there is high importance attached to the Schiff base compounds, this is due to the ease for molecular structure optimization [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. Schiff bases are obtained when carbonyl compounds and primary amines are condensed. Schiff bases are known for their catalytic properties and their high demand for use in light emitting materials [\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eNonlinear optical properties of Schiff bases have been studied using experimental and computational approaches [\u003cspan additionalcitationids=\"CR6 CR7\" citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. Cu (II) ligand Schiff base complexes have been synthesized and characterized by Tahmasbi (\u003cem\u003eet al\u003c/em\u003e) [\u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e] as well as their nonlinear optical properties. Also, Ali et al [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e], using z-scan as well as DFT calculations investigated Co/Cu metal complex to study their nonlinear optical properties.\u003c/p\u003e\u003cp\u003eThe need to progressively enhance the optical properties of NLO materials propels the study of Schiff bases for the design of high-order harmonic generators. NLO properties of an optical material could be improved by π-bond extension, incorporating electronic push-pull moieties, fabricating low-energy band gap materials, ensuring asymmetrical charge distribution [\u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e, \u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e]. For second harmonic generation (SHG) materials, designing noncentrosymmetric materials is important for nonzero second-order nonlinear optical susceptibility [\u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eComputational studies have gained much acceptance due to the insight they provide in the practical studies of certain models and principles which leads to enhanced practical solutions to existing problems hence, innovations [\u003cspan citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e, \u003cspan citationid=\"CR15\" class=\"CitationRef\"\u003e15\u003c/span\u003e]. Density functional theory (DFT) provides necessary knowledge about the electron density of atoms of compounds, hence simplifies the wave function problems, therefore it is rampantly used [\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e]. The DFT calculation helps in the prediction of molecular geometries, electronic structures, vibrational frequencies, and reaction energies of compounds and also predicts the possible experimental observations and their interpretations [\u003cspan citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e]. DFT calculations have been employed in the computation of time-independent and time-dependent properties to account for the quantum descriptors, respectively [\u003cspan citationid=\"CR18\" class=\"CitationRef\"\u003e18\u003c/span\u003e]. In the exploration of optical applications of small and large systems, DFT has proved essential in calculating the multipole moments and rationalizing the electric susceptibility, thereby gaining insights into the nonlinear optical properties of the materials [\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e]. The accuracy of the density functional approach depends mainly on the choice appropriate basis sets. Polar basis sets have been reported to improve the comparability of DFT results to experimental findings [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. In the current work, hybrid functional; Becke-3-Lee-Yang-Parr (B3LYP) approach with 6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G (d,p) basis set was adopted to study the nonlinear optical (NLO) and molecular properties of the Schiff bases. The time dependent self-consistent field extension of DFT was utilized to investigate the properties of the excited state. [\u003cspan citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eTherefore, this study aims to account for the molecular, electronic and nonlinear optical properties of N\u0026rsquo;-(3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazide (DBC) and N\u0026rsquo;-(4-bromo-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazide (BBC), to ascertain their potential optical applications. The synthesis and characterization of the studied Schiff bases DBC and BBC have been reported in the literature [\u003cspan citationid=\"CR22\" class=\"CitationRef\"\u003e22\u003c/span\u003e]. However, the molecular stability, electronic and light-harvesting efficiency of these materials are explored for the first time. Also, we report the static optical properties, and the frequency-dependent optical response (electrooptic Pockels effect, electrooptic Kerr effect, dynamic second harmonic generation and direct current second harmonic generation) of the substituted indole-3-carbohydrazides for the first time for potential applications in optical devices.\u003c/p\u003e"},{"header":"COMPUTATIONAL METHODS","content":"\u003cp\u003eGaussian\u0026rsquo;09 programme was used for the quantum chemical calculations [\u003cspan citationid=\"CR23\" class=\"CitationRef\"\u003e23\u003c/span\u003e]. The Schiff bases DBC and BBC were geometrically optimized using DFT by employing B3LYP and 6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G(d,p). The quantum chemical calculations were done in the gas phase and in various solvents to account for the solvent effects on the properties of DBC and BBC [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e]. To determine the excited state properties, time-dependent density functional theory (TD-DFT) was used to obtain the excitation energies (E\u003csub\u003eex\u003c/sub\u003e), then the transition intensities was accounted for by the oscillator strength, \u003cem\u003ef\u003c/em\u003e [\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e]. To establish the NLO properties of DBC and BBC, the values of the polarizability (α), dipole moment (\u0026micro;), total first-order hyperpolarizability (β\u003csub\u003etot\u003c/sub\u003e) and second order hyperpolarizability (γ) were calculated using the formulas in literature [\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e]. The effects of solvents such as cyclohexane, tetrahydrofuran (THF), dichloromethane (DCM), acetonitrile (ACN), propanol, ethanol and methanol, on the NLO properties of the materials were studied [\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e].\u003c/p\u003e"},{"header":"RESULTS","content":"\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab1\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eQuantum chemical parameters of DBC and BBC\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"7\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u003cp\u003eCompound\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eEnergy(a.u)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eE\u003csub\u003eLUMO\u003c/sub\u003e(eV)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eE\u003csub\u003eHOMO\u003c/sub\u003e(eV)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eΔE(eV)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c6\"\u003e\u003cp\u003e\u003cem\u003eI\u003c/em\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c7\"\u003e\u003cp\u003e\u003cem\u003eA\u003c/em\u003e\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.33\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.61\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-5.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.32\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e5.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.61\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.35\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.82\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-5.99\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e5.99\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.82\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.86\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.09\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.23\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.09\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.86\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.93\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.95\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.95\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.21\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.21\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-1086.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.21\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.87\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.89\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.14\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.89\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.88\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-1.97\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.08\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.08\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.97\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.01\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.05\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.00\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.02\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.02\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.03\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.03\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e-3659.90\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e-2.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e-6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e6.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e2.03\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab2\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eElectronic absorption parameters of DBC\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"5\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eE\u003csub\u003eex\u003c/sub\u003e(eV)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eλ(nm)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eƒ\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eLHE(%)\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.79\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e327\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e9\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.70\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.29\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e289\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.15\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.39\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e283\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.70\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e335\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.86\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e86\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.88\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e320\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.09\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e301\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.33\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e287\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.74\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e331\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.36\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e56\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.79\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e328\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.55\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.24\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e293\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.26\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.32\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e287\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.65\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e340\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.88\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e87\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.87\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e320\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.07\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.09\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e303\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.27\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e290\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.71\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e335\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.37\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e57\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.75\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e331\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.52\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.23\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e293\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.27\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.29\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e289\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.71\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e335\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.37\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e57\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.75\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e331\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.52\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.23\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e293\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.27\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.29\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e289\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.71\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e334\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.35\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e55\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.75\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e331\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.53\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.23\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e293\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.27\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.29\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e289\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.65\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e340\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.87\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e87\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.87\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e320\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.09\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e303\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.14\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.26\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e291\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab3\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eElectronic absorption parameters of BBC\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"5\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eE\u003csub\u003eex\u003c/sub\u003e(eV)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eλ(nm)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eƒ\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eLHE(%)\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.75\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e330\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.88\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e87\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e308\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.14\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e299\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.30\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e288\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.64\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e341\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e91\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.99\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e311\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e301\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.24\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e292\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e346\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e91\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.14\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.22\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e294\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e346\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e91\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.15\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.21\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e294\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e347\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.02\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.20\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e295\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e347\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.02\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.18\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.20\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e295\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e347\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.20\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e295\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e346\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e90\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e315\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.02\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e309\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.18\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e4.20\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e295\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e0.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab4\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 4\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eStatic optical parameters of DBC\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"8\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c8\" colnum=\"8\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u003cp\u003eCompound\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003e\u0026micro;\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eα\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eβ\u003csub\u003ex\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eβ\u003csub\u003ey\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c6\"\u003e\u003cp\u003eβ\u003csub\u003ez\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c7\"\u003e\u003cp\u003eβ\u003csub\u003etot\u003c/sub\u003e/10\u003csup\u003e\u0026minus;\u0026thinsp;50\u003c/sup\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c8\"\u003e\u003cp\u003eγ/10\u003csup\u003e\u0026minus;\u0026thinsp;61\u003c/sup\u003e\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e(D)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e(C\u003csup\u003e3\u003c/sup\u003eM\u003csup\u003e3\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e(C\u003csup\u003e4\u003c/sup\u003eM\u003csup\u003e4\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;3\u003c/sup\u003e)\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e5.83\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e121.59\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e350.63\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e353.00\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-437.17\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e2.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e4.04\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e8.74\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e129.60\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-162.86\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-179.77\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-22.00\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e0.78\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.96\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e8.79\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e115.78\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e423.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e384.84\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-431.38\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e2.30\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.87\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e10.58\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e128.35\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e190.42\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-219.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e25.47\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e0.93\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.93\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e10.95\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e128.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-195.64\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-227.21\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-26.36\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e0.97\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.92\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e9.37\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e111.25\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-304.26\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-108.03\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-28.83\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.04\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.68\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e9.42\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e110.95\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-354.35\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-108.93\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-28.95\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.19\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.68\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eDBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e9.44\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e111.11\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-354.76\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-109.30\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-29.02\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.19\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e3.68\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003ctfoot\u003e\u003ctr\u003e\u003ctd colspan=\"8\"\u003e[Urea in vacuum; \u0026micro;\u0026thinsp;=\u0026thinsp;3.88 D; α\u0026thinsp;=\u0026thinsp;34.06 a.u.; β\u003csub\u003etot\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.453 \u0026times; 10\u003csup\u003e\u0026minus;\u0026thinsp;51\u003c/sup\u003e C\u003csup\u003e3\u003c/sup\u003em\u003csup\u003e3\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e, γ\u0026thinsp;=\u0026thinsp;5.97\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;63\u003c/sup\u003e C\u003csup\u003e4\u003c/sup\u003em\u003csup\u003e4\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;3\u003c/sup\u003e]\u003c/td\u003e\u003c/tr\u003e\u003c/tfoot\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab5\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 5\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eStatic optical parameters of BBC\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"8\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c8\" colnum=\"8\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u003cp\u003eCompound\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003e\u0026micro;\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eα\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eβ\u003csub\u003ex\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eβ\u003csub\u003ey\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c6\"\u003e\u003cp\u003eβ\u003csub\u003ez\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c7\"\u003e\u003cp\u003eβ\u003csub\u003etot/10\u003c/sub\u003e\u003csup\u003e\u0026minus;49\u003c/sup\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c8\"\u003e\u003cp\u003eγ/10\u003csup\u003e\u0026minus;\u0026thinsp;60\u003c/sup\u003e\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e(D)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e(C\u003csup\u003e3\u003c/sup\u003eM\u003csup\u003e3\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e)\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e(C\u003csup\u003e4\u003c/sup\u003eM\u003csup\u003e4\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;3\u003c/sup\u003e)\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Gas\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e6.60\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e154.16\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-881.25\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-614.99\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e-524.16\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e0.38\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e0.55\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Cyclohexane\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e8.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e156.03\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4602.64\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-799.55\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e671.26\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.51\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.17\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in THF\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e11.63\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.50\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4671.93\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-426.29\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e429.23\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.51\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.16\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in DCM\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e11.77\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.41\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4675.86\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-419.74\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e430.45\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.51\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.16\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Propanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e12.16\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.16\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4687.65\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-401.37\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e427.68\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.51\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.17\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Ethanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e12.12\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4690.51\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-400.26\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e431.66\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.52\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.17\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in Methanol\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e12.28\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4691.74\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-396.67\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e429.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.52\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.17\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003eBBC in ACN\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c2\"\u003e\u003cp\u003e12.30\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c3\"\u003e\u003cp\u003e153.10\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c4\"\u003e\u003cp\u003e-4698.47\u003c/p\u003e \u003c/td\u003e\u003ctd align=\"left\" colname=\"c5\"\u003e\u003cp\u003e-395.98\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c6\"\u003e\u003cp\u003e429.43\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c7\"\u003e\u003cp\u003e1.52\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"left\" colname=\"c8\"\u003e\u003cp\u003e1.16\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003ctfoot\u003e\u003ctr\u003e\u003ctd colspan=\"8\"\u003e[Urea in vacuum; \u0026micro;\u0026thinsp;=\u0026thinsp;3.88 D; α\u0026thinsp;=\u0026thinsp;34.06 a.u.; β\u003csub\u003etot\u003c/sub\u003e\u0026thinsp;=\u0026thinsp;0.453 \u0026times; 10\u003csup\u003e\u0026minus;\u0026thinsp;51\u003c/sup\u003e C\u003csup\u003e3\u003c/sup\u003em\u003csup\u003e3\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e, γ\u0026thinsp;=\u0026thinsp;5.97\u0026times;10\u003csup\u003e\u0026minus;\u0026thinsp;63\u003c/sup\u003e C\u003csup\u003e4\u003c/sup\u003em\u003csup\u003e4\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;3\u003c/sup\u003e]\u003c/td\u003e\u003c/tr\u003e\u003c/tfoot\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003c/p\u003e\u003cp\u003e\u003cdiv class=\"gridtable\"\u003e\u003ctable float=\"Yes\" id=\"Tab6\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\u003cdiv class=\"CaptionNumber\"\u003eTable 6\u003c/div\u003e\u003cdiv class=\"CaptionContent\"\u003e\u003cp\u003eFrequency-dependent NLO properties of \u003cb\u003eDBC\u003c/b\u003e and \u003cb\u003eBBC\u003c/b\u003e at 1064nm (\u003cb\u003eβ\u003c/b\u003e * 10\u003csup\u003e\u0026minus;\u0026thinsp;50\u003c/sup\u003e C\u003csup\u003e3\u003c/sup\u003em\u003csup\u003e3\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;2\u003c/sup\u003e; \u003cb\u003eγ\u003c/b\u003e * 10\u003csup\u003e\u0026minus;\u0026thinsp;61\u003c/sup\u003e C\u003csup\u003e4\u003c/sup\u003em\u003csup\u003e4\u003c/sup\u003eJ\u003csup\u003e\u0026minus;\u0026thinsp;3\u003c/sup\u003e)\u003c/p\u003e\u003c/div\u003e\u003c/caption\u003e\u003ccolgroup cols=\"10\"\u003e\u003cdiv align=\"left\" class=\"colspec\" colname=\"c1\" colnum=\"1\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c2\" colnum=\"2\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c3\" colnum=\"3\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c4\" colnum=\"4\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c5\" colnum=\"5\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c6\" colnum=\"6\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c7\" colnum=\"7\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c8\" colnum=\"8\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c9\" colnum=\"9\"\u003e\u003c/div\u003e\u003cdiv align=\"char\" char=\".\" class=\"colspec\" colname=\"c10\" colnum=\"10\"\u003e\u003c/div\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colname=\"c1\"\u003e\u003cp\u003eCPD\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c2\"\u003e\u003cp\u003eα\u003c/p\u003e\u003cp\u003e(a.u)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c3\"\u003e\u003cp\u003eβ\u003csub\u003e||\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c4\"\u003e\u003cp\u003eβ\u003csub\u003etot\u003c/sub\u003e\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c5\"\u003e\u003cp\u003eβ\u003c/p\u003e\u003cp\u003e(-2w;w,w)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c6\"\u003e\u003cp\u003eβ\u003c/p\u003e\u003cp\u003e(-w;w,0)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c7\"\u003e\u003cp\u003eβ\u003c/p\u003e\u003cp\u003e(0;0,0)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c8\"\u003e\u003cp\u003eγ\u003csub\u003e||\u003c/sub\u003e\u003c/p\u003e\u003cp\u003e(-2w;w,w,0)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c9\"\u003e\u003cp\u003eγ\u003csub\u003e||\u003c/sub\u003e\u003c/p\u003e\u003cp\u003e(-w;w,0,0)\u003c/p\u003e\u003c/th\u003e\u003cth align=\"left\" colname=\"c10\"\u003e\u003cp\u003eγ\u003csub\u003e||\u003c/sub\u003e\u003c/p\u003e\u003cp\u003e(0;0,0,0)\u003c/p\u003e\u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003e\u003cb\u003eDBC\u003c/b\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e285.14\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e0.19\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e4.33\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e4.06\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e2.17\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e1.86\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e\u003cp\u003e63.33\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e\u003cp\u003e49.48\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c10\"\u003e\u003cp\u003e43.95\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\" colname=\"c1\"\u003e\u003cp\u003e\u003cb\u003eBBC\u003c/b\u003e\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c2\"\u003e\u003cp\u003e311.01\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c3\"\u003e\u003cp\u003e0.30\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c4\"\u003e\u003cp\u003e1.45\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c5\"\u003e\u003cp\u003e7.56\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c6\"\u003e\u003cp\u003e4.56\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c7\"\u003e\u003cp\u003e3.99\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c8\"\u003e\u003cp\u003e442.64\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c9\"\u003e\u003cp\u003e252.98\u003c/p\u003e\u003c/td\u003e\u003ctd align=\"char\" char=\".\" colname=\"c10\"\u003e\u003cp\u003e202.84\u003c/p\u003e\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/colgroup\u003e\u003c/table\u003e\u003c/div\u003e\u003c/p\u003e"},{"header":"DISCUSSION","content":"\u003cdiv id=\"Sec5\" class=\"Section2\"\u003e\u003ch2\u003eMolecular orbital energies\u003c/h2\u003e\u003cp\u003eThe thermodynamic stability of DBC and BBC which relates to the total energy of the system (E = -1086.19 a.u. and \u0026minus;\u0026thinsp;3659.73 a.u. respectively, as shown in Table \u003cspan refid=\"Tab1\" class=\"InternalRef\"\u003e1\u003c/span\u003e) decreased with increasing polarity for the energy in vacuum for both DBC and BBC, which suggests that better thermodynamic stability is conferred on the system in polar environment [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e, \u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eThe relatively high E\u003csub\u003eHOMO\u003c/sub\u003e of DBC and BBC (\u0026minus;\u0026thinsp;5.93 eV and \u0026minus;\u0026thinsp;6.03 eV respectively) in vacuum suggests that they possess low ionization potential, hence, will be a good electron donor. The E\u003csub\u003eHOMO\u003c/sub\u003e values for the Schiff bases DBC and BBC decreased with increasing solvent polarity invariably the ionization potential increases with increasing solvent polarity. The E\u003csub\u003eLUMO\u003c/sub\u003e follows a similar trend with E\u003csub\u003eHOMO\u003c/sub\u003e. The E\u003csub\u003eLUMO\u003c/sub\u003e values of DBC (-1.61 eV) and BBC (-1.89 eV) decrease with increasing solvent polarity for both DBC and BBC. The energy gap (ΔE) which measures the frontier orbital energies (E\u003csub\u003eLUMO\u003c/sub\u003e \u0026ndash; E\u003csub\u003eHOMO\u003c/sub\u003e) slightly decreased with increasing solvent polarity, hence, the electron affinity increases indicating a better chemical reactivity and kinetic stability in solvent medium for both DBC and BBC [\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e]. The band gap (ΔE) of DBC and BBC in gas is 4.32 eV and 4.14 eV, respectively. This suggests that DBC and BBC displayed low band gaps, and potential application in semiconducting devices [\u003cspan citationid=\"CR28\" class=\"CitationRef\"\u003e28\u003c/span\u003e].\u003c/p\u003e\u003c/div\u003e\n\u003ch3\u003eElectrostatic potential (ESP) and the frontier orbital maps\u003c/h3\u003e\n\u003cp\u003eThe electrostatic potential maps visually expand the electron density distribution within DBC and BBC, hence, give important information about the electronic properties by dissecting the intermolecular charge transfer and π-conjugated systems of the Schiff bases DBC and BBC [\u003cspan citationid=\"CR29\" class=\"CitationRef\"\u003e29\u003c/span\u003e]. The negative electrostatic potential regions (red, yellow) in the maps indicate areas prone to attack by a positive test charge, while the positive potential regions (blue) are prone to nucleophilic attack. From Figs.\u0026nbsp;\u003cspan refid=\"Fig1\" class=\"InternalRef\"\u003e1\u003c/span\u003e and \u003cspan refid=\"Fig2\" class=\"InternalRef\"\u003e2\u003c/span\u003e, the negative electrostatic potentials were observed around the carbonyl oxygen indicating that the carbonyl region was the nucleophilic site on the molecule. Similar nucleophilic sites were observed around the methoxy oxygen (DBC). The blue region is basically observed around the indole nitrogen and carbon which indicates the susceptible sites to nucleophilic attack.\u003c/p\u003e\u003cp\u003eThe HOMO of DBC and BBC are delocalized over the electron-rich nitrogen and oxygen of the azomethine group as well as the neighboring aromatic rings, hence, the electron density is primarily located in these regions. Conversely, the LUMO distributes over the aromatic rings and the carbonyl group as shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig3\" class=\"InternalRef\"\u003e3\u003c/span\u003e.\u003c/p\u003e\n\u003ch3\u003eElectronic properties of DBC and BBC\u003c/h3\u003e\n\u003cp\u003eEighteen excited states were calculated with four prominent transitions reported for DBC and BBC in order of their increasing energy (Tables\u0026nbsp;\u003cspan refid=\"Tab2\" class=\"InternalRef\"\u003e2\u003c/span\u003e and \u003cspan refid=\"Tab3\" class=\"InternalRef\"\u003e3\u003c/span\u003e). The lowest energy transition of DBC in gas at 330 nm (ƒ=\u0026thinsp;0.04) has little or no contribution to the band intensity due to the low oscillator strength. Therefore, the transition is forbidden [\u003cspan citationid=\"CR30\" class=\"CitationRef\"\u003e30\u003c/span\u003e]. However, the major contributions to the smooth and broad low energy band of DBC arose from the second low-energy transition. In cyclohexane, tetrahydrofuran and propanol, the first excitation energy experienced significant enhancement in intensity which could partly be attributed to intensity borrowing from the neighboring allowed transition and the solvent molecules [\u003cspan citationid=\"CR31\" class=\"CitationRef\"\u003e31\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eFurthermore, the low-energy band of DBC underwent bathochromic shift [\u003cspan citationid=\"CR32\" class=\"CitationRef\"\u003e32\u003c/span\u003e] as the solvent polarity increases. This could be as a result of the excited state stabilization by polar solvent as shown in Fig.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e. This suggests that the S\u003csub\u003e0\u003c/sub\u003e \u003cspan class=\"InlineEquation\"\u003e\u003cspan class=\"mathinline\"\u003e\\(\\:\\to\\:\\)\u003c/span\u003e\u003c/span\u003e S\u003csub\u003e1\u003c/sub\u003e transition is essentially of π \u0026rarr; π* character.\u003c/p\u003e\u003cp\u003eThe low-energy transition of BBC at 330 nm (ƒ=\u0026thinsp;0.88) undergoes bathochromic shift with increasing solvent polarity, as shown in Figs.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e and \u003cspan refid=\"Fig5\" class=\"InternalRef\"\u003e5\u003c/span\u003e. This could be due to polar excited state stabilization with increasing solvent polarity. This bathochromic shift suggests that the S\u003csub\u003e0\u003c/sub\u003e \u0026rarr; S\u003csub\u003e1\u003c/sub\u003e transition is also of π \u0026rarr; π* character. The high oscillator strength of this Schiff base suggests that the transition is allowed.\u003c/p\u003e\u003cp\u003eThe intensity of the low-energy absorption band of DBC arises from the second transition at 315 nm (ƒ=\u0026thinsp;0.70) in vacuum. On the contrary, the band intensity of the low-energy absorption band of BBC stems majorly from the first transition at 330 nm (ƒ=\u0026thinsp;0.88) in vacuum.\u003c/p\u003e\u003cp\u003eThe light harvesting efficiencies (LHEs) of the materials were determined using the oscillator strengths of the low-energy transitions in gas phase and solvent environment (Figs.\u0026nbsp;\u003cspan refid=\"Fig4\" class=\"InternalRef\"\u003e4\u003c/span\u003e and \u003cspan refid=\"Fig5\" class=\"InternalRef\"\u003e5\u003c/span\u003e). The LHEs were solvent dependent. The optical absorption windows of DBC and BBC were essentially in the UV region. The LHEs of DBC and BBC were in the range 9\u0026ndash;87% and 87\u0026ndash;91%, respectively. This reveals that BBC has a good potential for photovoltaic applications [\u003cspan citationid=\"CR33\" class=\"CitationRef\"\u003e33\u003c/span\u003e].\u003c/p\u003e\u003cdiv id=\"Sec8\" class=\"Section2\"\u003e\u003ch2\u003eNonlinear and Optical Properties of DBC and BBC\u003c/h2\u003e\u003cp\u003eBeing a standard for nonlinear optical materials, single point energy calculation on urea (CH\u003csub\u003e4\u003c/sub\u003eN\u003csub\u003e2\u003c/sub\u003eO) was conducted in vacuum for comparison with DBC and BBC. The hyperpolarizabilities obtained for DBC and BBC in the gas phase, were compared to that of urea [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e, \u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eTables\u0026nbsp;\u003cspan refid=\"Tab4\" class=\"InternalRef\"\u003e4\u003c/span\u003e and \u003cspan refid=\"Tab5\" class=\"InternalRef\"\u003e5\u003c/span\u003e show the NLO parameters of DBC and BBC, respectively in vacuum and in different solvents. Large dipole moment which basically contributes to the strong interaction with electric fields has been reported for urea which enhances its nonlinear optical properties [\u003cspan citationid=\"CR34\" class=\"CitationRef\"\u003e34\u003c/span\u003e]. Interestingly, DBC and BBC displayed dipole moments that are 50.3% and 70.1% larger than that of urea. This shows that both DBC and BBC have contributions to the optical properties from the electric dipole components of the materials. The large dipole moments (an indicator of wide charge separation) observed for DBC and BBC could be attributed to asymmetric charge distribution [\u003cspan citationid=\"CR35\" class=\"CitationRef\"\u003e35\u003c/span\u003e]. The observed larger dipole moment of BBC than DBC can be attributed to the deactivating effect of the additional asymmetric charge due to the presence of electron withdrawing halogen group of BBC.\u003c/p\u003e\u003cp\u003eAdditionally, the dipole moment of the indole-3-carbohydrazide systems increased as the solvent polarity increased, with the dipole moment of DBC and BBC in propanol being 87.8% and 84.2%, respectively, greater than in the gas phase. This could be attributed to improved charge separation and redistribution as the polarity increased [\u003cspan citationid=\"CR36\" class=\"CitationRef\"\u003e36\u003c/span\u003e].\u003c/p\u003e\u003cp\u003eThe polarizabilities and hyperpolarizabilities of the organic molecules determine the ease of charge redistribution under the influence of applied electric field [\u003cspan citationid=\"CR37\" class=\"CitationRef\"\u003e37\u003c/span\u003e]. Relative to the polarizability of urea (34.06 a.u), the polarizability of DBC and BBC in vacuum were 3.6 and 4.5 times higher, indicating good optical potentials. Comparing the hyperpolarizabilities of DBC and BBC in different solvents, it was observed that the values changed significantly depending on the solvent especially for DBC. This indicates that the solvent environment strongly influences the hyperpolarizabilities of DBC and BBC. The notable changes in the values of β\u003csub\u003ex\u003c/sub\u003e, β\u003csub\u003ey\u003c/sub\u003e, β\u003csub\u003ez\u003c/sub\u003e, β\u003csub\u003etot\u003c/sub\u003e, and γ, as shown in Table\u0026nbsp;\u003cspan refid=\"Tab5\" class=\"InternalRef\"\u003e5\u003c/span\u003e, gave information about the solvent effect on the optical response of DBC and BBC to external electric fields. Moreover, the β\u003csub\u003etot\u003c/sub\u003e of DBC and BBC were 47 times and 85 times higher than urea, respectively [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e]. This second harmonic generation (SHG) property for DBC and BBC varies as the solvent polarity increases, indicating that the DBC and BBC are promising NLO materials and that their NLO properties are solvent dependent. Although the second hyperpolarizability of DBC decreased as solvent polarity increased, the bromo-substituted counterpart BBC showed a reverse.\u003c/p\u003e\u003cp\u003eThe second-order hyperpolarizability (γ) which relates to the third harmonic generation (THG) property [\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e] varies with increasing solvent polarity for DBC and BBC indicating that the Schiff bases possess solvent-dependent THG. Interestingly, the γ of DBC and BBC are approximately 68 and 92 times greater than urea, respectively, which suggests that they have excellent potential for use in two-photon absorption, THG as well as self-phase modulation [\u003cspan citationid=\"CR38\" class=\"CitationRef\"\u003e38\u003c/span\u003e].\u003c/p\u003e\u003c/div\u003e\n\u003ch3\u003eFrequency dependent NLO Properties\u003c/h3\u003e\n\u003cp\u003eTable\u0026nbsp;\u003cspan refid=\"Tab6\" class=\"InternalRef\"\u003e6\u003c/span\u003e presents the computed frequency-dependent NLO properties of DBC and BBC. The parameter \u003cb\u003eβ\u003c/b\u003e\u003csub\u003e\u003cb\u003e||\u003c/b\u003e\u003c/sub\u003e denotes the component of the first-order hyperpolarizability along the molecular z-axis. BBC exhibits a 61% increase in \u003cb\u003eβ\u003c/b\u003e\u003csub\u003e\u003cb\u003e||\u003c/b\u003e\u003c/sub\u003e compared to DBC, indicating a stronger directional nonlinear optical response. The mean polarizability \u003cb\u003e(α)\u003c/b\u003e, which measures the linear response of a molecule to an applied electric field, is 9% higher in BBC than in DBC. This modest increase suggests that BBC is slightly more polarizable and may interact more readily with external fields in linear conditions. In contrast, \u003cb\u003eβ\u003c/b\u003e\u003csub\u003e\u003cb\u003etot\u003c/b\u003e\u003c/sub\u003e, the total first hyperpolarizability representing the overall NLO response irrespective of direction, is 199% greater in DBC than in BBC. This substantial difference implies that while BBC shows stronger direction-specific response, DBC is the more efficient material in terms of overall first-order NLO activity. The dynamic hyperpolarizabilities at various optical frequencies provide further insight: \u003cb\u003eβ (\u0026minus;\u0026thinsp;2ω; ω, ω)\u003c/b\u003e, relevant to second harmonic generation (SHG), is 86% higher in BBC, suggesting greater SHG efficiency. \u003cb\u003eβ (\u0026minus;ω; ω, 0)\u003c/b\u003e, associated with the electro-optic Pockels effect, is 110% higher in BBC, reflecting enhanced modulation potential under applied electric fields. \u003cb\u003eβ (0; 0, 0)\u003c/b\u003e, the static first hyperpolarizability, is 115% higher in BBC, confirming its stronger zero-frequency response. Higher-order NLO behavior is captured by the second hyperpolarizability components, \u003cb\u003eγ||\u003c/b\u003e, which describe third-order phenomena such as third harmonic generation (THG), two-photon absorption (TPA), and the intensity-dependent refractive index. The direct current second harmonic generation [DCSHG: \u003cb\u003eγ\u003c/b\u003e\u003csub\u003e\u003cb\u003e||\u003c/b\u003e\u003c/sub\u003e \u003cb\u003e(\u0026minus;\u0026thinsp;2ω; ω, ω, 0)\u003c/b\u003e] is 599% greater in BBC; the electrooptic Kerr effect [EOKE: \u003cb\u003eγ\u003c/b\u003e\u003csub\u003e\u003cb\u003e||\u003c/b\u003e\u003c/sub\u003e\u003cb\u003e(\u0026minus;ω; ω, 0, 0)\u003c/b\u003e] is 411% greater, and \u003cb\u003eγ\u003c/b\u003e\u003csub\u003e\u003cb\u003e||\u003c/b\u003e\u003c/sub\u003e \u003cb\u003e(0; 0, 0, 0)\u003c/b\u003e (static third-order response) is 362% greater. These dramatic enhancements indicate that BBC possesses a markedly superior third-order nonlinear optical profile, making it a strong candidate for applications in optical switching, TPA-based imaging, and photonic devices. Also, the dynamic NLO parameters are greater than their static counterparts. Similar laser-induced enhancement of NLO properties has been reported in the literature [\u003cspan citationid=\"CR39\" class=\"CitationRef\"\u003e39\u003c/span\u003e, \u003cspan citationid=\"CR40\" class=\"CitationRef\"\u003e40\u003c/span\u003e].\u003c/p\u003e"},{"header":"CONCLUSION","content":"\u003cp\u003eThe electronic and optical properties of two Schiff bases DBC and BBC were calculated and reported. The kinetic stability of the materials was investigated via energy gap. With respect to vacuum, ΔE of the DBC (4.12\u0026ndash;4.32 eV) and BBC (4.04\u0026ndash;4.14 eV) was stabilized as solvent polarity increased, indicating improved chemical reactivity in polar medium. High light harvesting efficiencies of the studied materials determined from the low-energy bands suggested their potential applications in photovoltaics. The calculated NLO values (first and second hyperpolarizabilities) of DBC and BBC were greater than those of urea, hence DBC and BBC have excellent nonlinear optical properties.\u003c/p\u003e"},{"header":"Abbreviations","content":"\u003cdiv class=\"DefinitionList\"\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eHOMO\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eHighest Occupied Molecular Orbital\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eLUMO\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eLowest Unoccupied Molecular Orbital\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eE\u003csub\u003eHOMO\u003c/sub\u003e\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eEnergy of the Highest Occupied Molecular Orbital\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eE\u003csub\u003eLUMO\u003c/sub\u003e\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eEnergy of the Lowest Unoccupied Molecular Orbital\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eDBC\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eN\u0026rsquo;\u0026mdash;(3,5\u0026mdash;dimethoxybenzylidene)\u0026mdash;1H\u0026mdash;indole\u0026mdash;3\u0026mdash;carbohydrazide\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eBBC\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eN\u0026rsquo;\u0026mdash;(4\u0026mdash;bromo\u0026mdash;3,5\u0026mdash;dimethoxybenzylidene)\u0026mdash;1H\u0026mdash;indole\u0026mdash;3\u0026mdash;carbohydrazide\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eDFT\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eDensity Functional Theory\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eB3LYP\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eBecke\u0026mdash;3\u0026mdash;Lee\u0026mdash;Yang\u0026mdash;Parr\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eTD\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eDFT\u0026mdash;Time\u0026mdash;Dependent Density Functional Theory\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eNLO\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eNonlinear Optical\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eDBAP\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003e2\u0026mdash;(4\u0026mdash;(dimethyl amino) benzylidene amino) phenol\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eSHG\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eSecond Harmonic Generation\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eLHE\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eLight Harvesting Efficiency\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eTHF\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eTetrahydrofuran\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eDCM\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eDichloromethane\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eACN\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eAcetonitrile\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eCPCM\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eConductor\u0026mdash;like Polarizable Continuum Model\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eTPA\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eTwo\u0026mdash;Photon Absorption\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eTHG\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eThird Harmonic Generation\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eUV\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eUltraviolet\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eDCSHG\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eDirect Current Second Harmonic Generation\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003cdiv class=\"DefinitionListEntry\"\u003e\u003cdiv class=\"Term\"\u003eEOKE\u003c/div\u003e\u003cdiv class=\"Description\"\u003e\u003cp\u003eElectrooptic Kerr Effect\u003c/p\u003e\u003c/div\u003e\u003c/div\u003e\u003c/div\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eConflict of interest\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe authors declare that there is no conflict of interest.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eFunding\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eEthical approval\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eInformed consent\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eClinical trial registration\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConsent to publish\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eConsent to Participate\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eNot applicable\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eData Availability\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eData sharing not applicable to this article as no datasets were generated or analysed during the current study.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthor Contributions\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eJ.C.E wrote the main manuscript text, involved in software visualization, investigation, and contributed to the formal analysis.\u003c/p\u003e\n\u003cp\u003eN.D.O participated in the conceptualization, investigation, methodology, resources, formal analysis, software visualization, writing (original and editing).\u003c/p\u003e\n\u003cp\u003eE.O.Y was involved in the investigation and formal analysis.\u003c/p\u003e\n\u003cp\u003eN.W.O contributed to the investigation, methodology, formal analysis, writing (editing).\u003c/p\u003e\n\u003cp\u003eN.O.O was involved in the conceptualization, formal analysis, investigation, supervision of the research and writing (editing).\u003c/p\u003e\n\u003cp\u003eAll authors reviewed the 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Discov Chem. 2025;2:1\u0026ndash;21. \u003cspan class=\"ExternalRef\"\u003e\u003cspan class=\"RefSource\"\u003ehttps://doi.org/10.1007/s44371-025-00178-z\u003c/span\u003e\u003cspan address=\"10.1007/s44371-025-00178-z\" 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":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"discover-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [Discover Chemistry](https://link.springer.com/journal/44371)","snPcode":"44371","submissionUrl":"https://submission.nature.com/new-submission/44371/3","title":"Discover Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Indole Schiff bases, DFT, nonlinear optics, hyperpolarizability, light harvesting efficiency, solvent effects","lastPublishedDoi":"10.21203/rs.3.rs-7298441/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7298441/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe electronic structure, nonlinear optical (NLO) behavior, and solvent-dependent properties of two indole-based Schiff bases were systematically explored using density functional theory (DFT) and time-dependent DFT (TD-DFT). Key quantum chemical and reactivity descriptors were calculated to evaluate their optoelectronic potential. Urea was employed as a benchmark NLO prototype. Remarkably, both Schiff bases demonstrated significantly higher NLO responses than urea, with first hyperpolarizabilities indicative of efficient second harmonic generation (SHG). Furthermore, solvation studies revealed a pronounced enhancement in LHE (~ 90%) in polar media, underscoring the strong solvent dependence of their photophysical behavior. The modest HOMO–LUMO energy gaps (4.04–4.32 eV) and elevated hyperpolarizabilities highlight the compounds’ promise as tunable organic NLO materials. These findings establish a structure property framework for advancing Schiff base derivatives in optoelectronic applications.\u003c/p\u003e","manuscriptTitle":"Insights from computational approach into dynamic NLO and electronic properties of N’- (4-X-3,5-dimethoxybenzylidene)-1H-indole-3-carbohydrazides","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-08-27 14:01:31","doi":"10.21203/rs.3.rs-7298441/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Revision requested","date":"2025-10-29T14:05:06+00:00","index":"","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-10-29T14:03:00+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-09-04T12:56:30+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-09-03T09:38:35+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-08-31T05:28:49+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"300649303462847842614286512368816856520","date":"2025-08-26T17:27:53+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-08-26T03:47:51+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"17586239644693658486144591079720122136","date":"2025-08-25T01:58:13+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2025-08-24T10:20:50+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"27907589610830339575654417651281762027","date":"2025-08-19T10:11:29+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"204447334748846556186845604776732301368","date":"2025-08-19T08:10:29+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"51625394159091379501359249869201883793","date":"2025-08-19T04:29:43+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2025-08-19T04:28:06+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2025-08-11T23:28:08+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2025-08-11T12:38:25+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2025-08-11T11:57:15+00:00","index":"","fulltext":""},{"type":"submitted","content":"Discover Chemistry","date":"2025-08-11T11:54:19+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"discover-chemistry","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [Discover Chemistry](https://link.springer.com/journal/44371)","snPcode":"44371","submissionUrl":"https://submission.nature.com/new-submission/44371/3","title":"Discover Chemistry","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Discover Series","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"6ec959ed-8c50-4ada-8cb1-627bafa89592","owner":[],"postedDate":"August 27th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[],"tags":[],"updatedAt":"2025-11-24T12:08:50+00:00","versionOfRecord":[],"versionCreatedAt":"2025-08-27 14:01:31","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7298441","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7298441","identity":"rs-7298441","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}