DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus

DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus | 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 DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus Pulkit Sharma, Poornima Devi, Prince Trivedi, Soni Shukla, Muskan Pandey, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6811322/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The derivatives of thiobarbituric acids display a wide range of pharmacological activities. In this work, the chemical nature of the compound 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione was determined through the application of computational techniques incorporating density functional theory and molecular docking analysis. From the perspective of quantum chemical calculations, the molecule was found to be relatively stable. The experimental and calculated spectral data is in close agreement with each other. Molecular docking analysis revealed that the compound may act as a potential inhibitor of Aspergillus Fumigatus and it is much better than the standard drug Voriconazole. Computational Chemistry Organic Chemistry Density Functional Theory Molecular Electrostatic Potential Molecular Docking Aspergillus Fumigatus Electron Localization Function Reduced Density Gradient Figures Figure 1 Figure 2 Figure 3 Figure 4 Figure 5 Figure 6 Figure 7 Figure 8 Figure 9 Figure 10 Figure 11 1. Introduction Thiobarbiturates are one of the most interesting derivatives of thiobarbituric acid [ 1 ]. On account of the wide range of uses of thiobarbituric acid and its derivatives in clinical and biological research, it becomes important to develop some new methodologies to synthesize these compounds [ 2 , 3 ]. Thiobarbituric acid moiety, when combined with other pharmacophoric groups facilitate the synthesis of numerous biologically potent derivatives [ 4 ]. The derivatives of thiobarbituric acid are an important class of compounds which are frequently studied for their role in various pharmacological applications [ 5 ]. In thiobarbituric acid derivatives, the sulphur atom primarily replaces the oxygen atom at C-2 position of the barbituric acid. Due to this replacement, the pharmacological effects and certain other characteristics of the resulting compound are drastically changed and lipid solubility of the compound increases. Because of this increased solubility, the drug is absorbed and distributed more quickly in the body, which causes an earlier start and shorter duration of action. Assuming the aforementioned importance of thiobarbituric acid derivatives in various fields, herein, 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione has been studied. To the best of our knowledge, no density functional theory (DFT) based calculations of the title compound have been performed yet [ 6 , 7 ]. Therefore, quantum chemical calculations have been carried out to evaluate the molecular structure, spectroscopic data and chemical reactivity of this thiobarbituric acid derivative. Invasive fungal infections are a worldwide issue that cause 1.7 million fatalities annually [ 8 , 9 ]. They are prevalent in immunocompromised patients, as evidenced by their organ transplantation, chemotherapy or acquired immune deficiency syndrome[ 8 ]. More than 600 fungal species are known to infect people. Aspergillus species accounts for 70% of fungal-associated fatalities. Few Aspergillus species are harmful to humans, out of more than 200 species that have been found [ 10 ]. Aspergillus species are the filamentous fungi, which are common in the environment. Most of the Aspergillus species are saprophytes, which are commonly isolated from soil and decomposing vegetation, where they contribute significantly in the recycling of nutrients like carbon and nitrogen [ 10 , 11 ]. A. Fumigatus is distinguished by its blue-green coloured tiny (2–3 µm) echinulate conidia, which extends in lengthy chains from conidiophores reaching from the vegetative mycelium [ 12 , 13 ]. Humans are estimated to inhale 500–5000 fungal spores every day [ 14 – 16 ]. Aspergillus Fumigatus is the pathogen that causes disease like aspergilloma, which is an overgrowth of the fungus on the surface of the pre-existing cavities in the lungs of the patients who have successfully recovered from tuberculosis or farmer’s lung, a clinical condition seen in people who are exposed to conidia on a regular basis [ 17 – 19 ]. Aspergillus Fumigatus is the causative agent of Invasive Aspergillosis, Aspergilloma and Allergic Bronchopulmonary Aspergillosis. Aspergillus Fumigatus contains approximately 100 proteins or glycoproteins which have the ability to bind human Ig. 2. Material and Methods The molecular structure of the investigated compound was optimized using the Gaussian 09 [ 20 ] package at the B3LYP level of theory, using the basis set [6-311 + + G(d,p)]. The triple-zeta, split-valence basis set 6-311 + + G(d,p), with added diffuse and polarization functions, make the calculations more precise. [ 21 – 24 ]. Developing a new and more precise density functional is a highly demanding field of study. The optimized structure was subjected to time-dependent density functional theory (TD-DFT) in order to obtain electronic absorption spectra. The theoretical NMR and infrared spectra were also obtained with the help of optimized structure. MEP surface map of the investigated compound was also plotted along with the contour map by using GaussView 6.0 program [ 25 ]. ELF, LOL and RDG analysis was also done using Multiwfn program. AutoDock 4.2 [ 26 ] software was used for performing the molecular docking studies of the standard drug Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione against the Nucleoside Diphosphate Kinase from Aspergillus Fumigatus Af293 bound to GDP (PDB ID : 6XPS). 3. Experimental The compound 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione was synthesized by refluxing 1,3-bis(3-chlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (1.74g, 0.005 mol), urea (0.3g, 0.005 mol) and 4-nitrobenzaldehyde (0.755g, 0.005 mol) in ethanol on the water bath for 6 hrs. in the presence of catalytic amount of conc. HCl, as reported in the literature [ 27 ]. 4. Results and Discussion 4.1 Optimization of Voriconazole Voriconazole was optimized by DFT/B3LYP/6-311 + + G(d,p) method and the optimized geometry is shown in Fig. 1 . The optimized geometrical parameters of Voriconazole are given in Table 1 . Table 1 Optimized Bond Length, Bond Angle and Dihedral Angle of Voriconazole S.No. Bond Bond Length (Å) S.No. Bond Dihedral Angle (°) R1 C1-C2 1.3825 D1 C4-C1-C2-H5 -179.5482 R2 C1-C4 1.3960 D2 C4-C1-C2-N35 0.3616 R3 C1-F33 1.3514 D3 F33-C1-C2-H5 0.4176 R4 C2-H5 1.0860 D4 F33-C1-C2-N35 -179.6727 R5 C2-N35 1.3352 D5 C2-C1-C4-C7 -179.1919 R6 C3-H6 1.0848 D6 C2-C1-C4-N35 -0.5035 R7 C3-N34 1.3341 D7 F33-C1-C4-C7 0.8427 R8 C3-N35 1.3328 D8 F33-C1-C4-N34 179.5310 R9 C4-C7 1.5132 D9 C1-C2-N35-C3 -0.0132 R10 C4-N34 1.3367 D10 H5-C2-N35-C3 179.8984 R11 H6-N38 3.8756 D11 H6-C3-N34-C4 -179.8776 R12 C7-H8 1.0894 D12 N35-C3-N34-C4 0.0598 R13 C7-C9 1.5443 D13 H6-C3-N35-C2 179.7286 R14 C7-C13 1.5654 D14 N34-C3-N35-C2 -0.2087 R15 H8-F36 2.2223 D15 C1-C4-C7-H8 -32.5677 R16 C9-H10 1.0910 D16 C1-C4-C7-C9 81.6071 R17 C9-H11 1.0919 D17 C1-C4-C7-C13 -146.6233 R18 C9-H12 1.0902 D18 N34-C4-C7-H8 148.7834 R19 C13-O14 1.4509 D19 N34-C4-C7-C9 -97.0418 R20 C13-C16 1.5356 D20 N34-C4-C7-C13 34.7277 R21 C13-C25 1.5720 D21 C1-C4-N34-C3 0.2991 R22 O14-H15 0.9634 D22 C7-C4-N34-C3 178.9797 R23 C16-C17 1.4015 D23 C4-C7-C9-H10 179.0789 R24 C16-C18 1.4035 D24 C4-C7-C9-H11 -62.6150 R25 C17-C19 1.3929 D25 C4-C7-C9-H12 56.8340 R26 C17-H20 1.0812 D26 H8-C7-C9-H10 -66.1976 R27 C18-C21 1.3859 D27 H8-C7-C9-H11 52.1084 R28 C18-F36 1.3561 D28 H8-C7-C9-H12 171.5574 R29 C19-C22 1.3830 D29 C13-C7-C9-H10 46.4746 R30 C19-H23 1.0823 D30 C13-C7-C9-H11 164.7806 R31 H20-N39 2.1396 D31 C13-C7-C9-H12 -75.7704 R32 C21-C22 1.3843 D32 C4-C7-C13-O14 16.3931 R33 C21-H24 1.0817 D33 C4-C7-C13-C16 48.7224 R34 C22-F37 1.3509 D34 C4-C7-C13-C25 -86.6097 R35 C25-H26 1.0910 D35 H8-C7-C13-O14 48.5674 R36 C25-H27 1.0885 D36 H8-C7-C13-C16 -67.1033 R37 C25-N28 1.4585 D37 H8-C7-C13-H5 157.5646 R38 N28-C29 1.3512 D38 C9-C7-C13-O14 -65.4347 R39 N28-N39 1.3573 D39 C9-C7-C13-C1 178.8946 R40 C29-H31 1.0780 D40 C9-C7-C13-C25 43.5625 R41 C29-N38 1.3191 D41 C7-C13-O14-H15 -155.2400 R42 C30-H32 1.0794 D42 C16-C13-O14-H15 -36.9797 R43 C30-N38 1.3594 D43 C25-C13-O14-H15 8.6036 R44 C30-N39 1.3213 D44 C7-C13-C16-C17 -125.0722 S.No. Bond Bond Angle (°) D45 C7-C13-C16-C18 57.3387 A1 C2-C1-C4 119.9313 D46 O14-C13-C16-C17 122.8219 A2 C2-C1-F33 119.5234 D47 O14-C13-C16-C18 -54.7672 A3 C4-C1-F33 120.5453 D48 C25-C13-C16-C17 10.6097 A4 C1-C2-H5 120.6094 D49 C25-C13-C16-C18 -166.9794 A5 C1-C2-N35 120.9610 D50 C7-C13-C25-H26 -176.1424 A6 H5-C2-N35 118.4295 D51 C7-C13-C25-H27 -62.7454 A7 H6-C3-N34 116.5031 D52 C7-C13-C25-N28 59.2747 A8 H6-C3-N35 116.7357 D53 O14-C13-C25-H26 -66.2747 A9 N34-C3-N35 126.7612 D54 O14-C13-C25-H27 47.1223 A10 C1-C4-C7 120.6120 D55 O14-C13-C25-N28 169.1424 A11 C1-C4-N34 118.2005 D56 C16-C3-C25-H26 50.1135 A12 C7-C4-N34 121.1742 D57 C16-C13-C25-H27 163.5104 A13 C4-C7-H8 106.3961 D58 C16-C13-C25-N28 -74.4695 A14 C4-C7-C9 110.7125 D59 C13-C16-C17-C19 -177.6817 A15 C4-C7-C13 115.7084 D60 C13-C16-C17-H20 4.2196 A16 H8-C7-C9 105.5239 D61 C18-C16-C17-C19 0.0307 A17 H8-C7-C13 103.2906 D62 C18-C16-C17-H20 -178.0680 A18 C9-C7-C13 114.0781 D63 C13-C16-C18-C21 177.6158 A19 C7-C9-H10 110.0929 D64 C13-C16-C18-F36 -2.0601 A20 C7-C9-H11 109.5130 D65 C17-C16-C18-C21 -0.1495 A21 C7-C9-H12 112.6235 D66 C17-C16-C18-F36 -179.8254 A22 H10-C9-H11 107.7578 D67 C16-C17-C19-C22 0.0532 A23 H10-C9-H12 109.2906 D68 C16-C17-C19-H23 -179.6649 A24 H11-C9-H12 107.4134 D69 H20-C17-C19-C22 178.1810 A25 C7-C13-O14 102.4545 D70 H20-C17-C19-H23 -1.5371 A26 C7-C13-C16 111.8258 D71 C16-C18-C21-C22 0.1763 A27 C7-C13-C25 116.1370 D72 C16-C18-C21-H24 -179.8050 A28 O14-C13-C16 108.2100 D73 F36-C18-C21-C22 179.8661 A29 O14-C13-C25 100.9735 D74 H26-C18-C21-H24 -0.1152 A30 C16-C3-C25 115.3993 D75 C17-C19-C22-C21 -0.0272 A31 C13-O14-H15 108.7182 D76 C17-C19-C22-F37 179.9284 A32 C13-C16-C17 123.2601 D77 H23-C19-C22-C21 179.6938 A33 C13-C16-C18 121.1322 D78 H23-C19-C22-F37 -0.3506 A34 C17-C16-C18 115.5674 D79 C18-C21-C22-C19 -0.0821 A35 C16-C17-C19 122.5258 D80 C18-C21-C22-F37 179.9619 A36 C16-C17-H20 119.5282 D81 H24-C21-C22-C19 179.8990 A37 C19-C17-H20 117.9199 D82 H24-C21-C22-F37 -0.0570 A38 C16C18-C21 123.7843 D83 C13-C25-N28-C29 -96.9082 A39 C16-C18-F36 120.4682 D84 C13-C25-N28-N39 88.8299 A40 C21-C18-F36 115.7468 D85 H26-C25-N28-C29 138–1590 A41 C17-C19-C22 118.6255 D86 H26-C25-N28-N39 -36.1030 A42 C17-C19-H23 121.1796 D87 H27-C25-N28-C29 24.2350 A43 C22-C19-H23 120.1943 D88 H27-C25-N28-N39 -150.0270 A44 C18-C21-C22 117.6435 D89 C25-N28-C29-H31 3.3641 A45 C18-C21-H24 120.5872 D90 C25-N28-C29-N38 -175.7269 A46 C22-C21-H24 121.7693 D91 N39-N28-C29-H31 178.2258 A47 C19-C22-C21 121.8533 D92 N39-N28-C29-N38 -0.8652 A48 C19-C22-F37 119.6085 D93 C25-N28-N39-C30 176.2345 A49 C21-C22-F37 118.5382 D94 C29-N28-N39-C30 0.9382 A50 C13-C25-H26 107.4226 D95 N28-C29-38-C30 0.3816 A51 C13-C25-H27 104.7539 D96 H31-C29-N38-C30 -178.6810 A52 C13-C25-N28 123.5162 D97 H32-C30-N38-C29 179.3543 A53 H26-C25-H27 106.8662 D98 N39-C30-N38-C29 0.2499 A54 H26-C25-N28 106.6296 D99 H32-C30-N39-N28 -179.8696 A55 H27-C25-N28 106.6702 D100 N38-C30-N39-N28 -0.7483 A56 C25-N28-C29 129.0502 A57 C25-N28-N39 121.9867 A58 C29-N28-N39 108.7632 A59 N28-C29-H31 123.2775 A60 N28-C29-N38 110.8731 A61 H31-C29-N38 125.8425 A62 H32-C30-N38 123.4532 A63 H32-C30-N39 121.7426 A64 N38-C30-N39 114.7980 A65 C3-N34-C4 118.2513 A66 C2-N35-C3 115.8929 A67 C29-N38-C30 102.5405 A68 N28-N39-C30 103.0163 4.2. DFT Based Studies of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetra hydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione 4.2.1. Optimization The optimized geometry of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. 2 and the optimized geometrical parameters are given in Table 2 . Table 2 Optimized Bond Length, Bond Angle and Dihedral Angle of the Title Compound S.No. Bond Length (Å) S.No. Dihedral Angle(°) R1 C1-C2 1.5142 D1 N10-C1-C2-C3 24.3520 R2 C1-N10 1.4644 D2 N10-C1-C2-C6 -154.4851 R3 C1-C23 1.5355 D3 C23-C1-C2-C3 -101.3893 R4 C1-H51 1.0925 D4 C23-C1-C2-C6 79.7736 R5 C2-C3 1.3609 D5 H51-C1-C2-C3 140.6819 R6 C2-C6 1.4346 D6 H51-C1-C2-C6 -38.1553 R7 C2-H51 2.1161 D7 C2-C1-N10-C4 -31.6350 R8 C3-N9 1.3745 D8 C2-C1-N10-H5 167.6742 R9 C3-N11 1.3870 D9 C23-C1-N10-C4 93.4459 R10 C4-N9 1.4099 D10 C23-C1-N10-H5 -67.2448 R11 C4-N10 1.3629 D11 H51-C1-N10-C4 -147.7548 R12 C4-O44 1.2141 D12 H51-C1-N10-H5 51.5545 R13 H5-N10 1.0101 D13 C2-C1-C23-C24 -85.5069 R14 C6-N12 1.4320 D14 C2-C1-C23-C25 93.6198 R15 C6-O43 1.2192 D15 N10-C1-C23-C24 151.2513 R16 H7-N9 1.0103 D16 N10-C1-C23-C25 -29.6220 R17 C8-N11 1.4028 D17 H51-C1-C23-C24 32.3415 R18 C8-N12 1.3824 D18 H51-C1-C23-C25 -148.5319 R19 C8-S47 1.6604 D19 C1-C2-C3-N9 -3.3832 R20 N11-C33 1.4502 D20 C1-C2-C3-N11 177.1924 R21 N12-C13 1.4504 D21 C6-C2-C3-N9 175.4497 R22 C13-C14 1.3892 D22 C6-C2-C3-N11 -3.9748 R23 C13-C15 1.3899 D23 C1-C2-C6-N12 -176.9496 R24 C14-C16 1.3916 D24 C1-C2-C6-O43 2.9265 R25 C14-H17 1.0827 D25 C3-C2-C6-N12 4.2127 R26 C15-C18 1.3894 D26 C3-C2-C6-O43 -175.9112 R27 C15-H19 1.0817 D27 C2-C3-N9-C4 -16.356 R28 C16-C20 1.3930 D28 C2-C3-N9-H7 -178.3897 R29 C16-H21 1.0835 D29 N11-C3-N9-C4 163.0906 R30 C18-C20 1.3914 D30 N11-C3-N9-H7 1.0568 R31 C18-Cl45 1.7572 D31 C2-C3-N11-C8 0.0991 R32 C20-H22 1.0823 D32 C2-C3-N11-C33 -179.9316 R33 C23-C24 1.4009 D33 N9-C3-N11-C8 -179.3381 R34 C23-C25 1.3994 D34 N9-C3-N11-C33 0.6312 R35 C24-C26 1.3897 D35 N10-C4-N9-C3 10.6700 R36 C24-H27 1.0830 D36 N10-C4-N9-H7 173.7022 R37 C25-C28 1.3906 D37 O44-C4-N9-C3 -168.1431 R38 C25-H29 1.0830 D38 O44-C4-N9-H7 -5.1109 R39 C26-C30 1.3909 D39 N9-C4-N10-C1 15.5771 R40 C26-H31 1.0813 D40 N9-C4-N10-H5 177.0118 R41 C28-C30 1.3901 D41 O44-C4-N10-C1 -165.6741 R42 C28-H32 1.0812 D42 O44-C4-N10-H5 -4.2394 R43 C30-N48 1.4789 D43 C2-C6-N12-C8 -0.8614 R44 C33-C34 1.3919 D44 C2-C6-N12-C13 178.6587 R45 C33-C35 1.3929 D45 O43-C6-N12-C8 179.2562 R46 C34-C36 1.3928 D46 O43-C6-N12-C13 -1.2238 R47 C34-H37 1.0828 D47 N12-C8-N11-C3 3.1260 R48 C35-C38 1.3907 D48 N12-C8-N11-C33 -176.8435 R49 C35-H39 1.0820 D49 S47-C8-N11-C3 -177.3515 R50 C36-C40 1.3927 D50 S47-C8-N11-C33 2.6791 R51 C36-H41 1.0833 D51 N11-C8-N12-C6 -2.6873 R52 C38-C40 1.3926 D52 N11-C8-N12-C13 177.8066 R53 C38-Cl46 1.7519 D53 S47-C8-N12-C6 177.8026 R54 C40-H42 1.0823 D54 S47-C8-N12-C13 -1.7035 R55 N48-O49 1.2250 D55 C3-N11-C33-C34 86.5329 R56 N48-O50 1.2244 D56 C3-N11-C33-C35 -90.9830 S.No. Bond Angle (°) D57 C8-N11-C33-C34 -93.4968 A1 C2-C1-N10 108.6545 D58 C8-N11-C33-C35 88.9874 A2 C2-C1-C23 112.0209 D59 C6-N12-C13-C14 -86.7067 A3 C2-C1-H51 107.4367 D60 C6-N12-C13-C15 90.9727 A4 N10-C1-C23 113.1496 D61 C8-N12-C13-C14 92.8481 A5 N10-C1-H51 107.763 D62 C8-N12-C13-C15 -89.4725 A6 C23-C1-H51 107.5717 D63 N12-C13-C14-C16 178.4121 A7 C1-C2-C3 120.1515 D64 N12-C3-C14-H17 -1.8901 A8 C1-C2-C6 119.7349 D65 C15-C13-C14-C16 0.7929 A9 C3-C2-C6 120.1033 D66 C15-C13-C14-H17 -179.5094 A10 C2-C3-N9 120.2368 D67 N12-C13-C15-C18 -178.4944 A11 C2-C3-N11 121.8302 D68 N12-C13-C15-H19 1.8553 A12 N9-C3-N11 117.9306 D69 C14-C13-C15-C18 -0.8548 A13 N9-C4-N10 114.3878 D70 C14-C13-C15-H19 179.495 A14 N9-C4-O44 120.4574 D71 C13-C14-C16-C20 -0.2439 A15 N10-C4-O44 125.1430 D72 C13-C14-C16-H21 179.7951 A16 C2-C6-N12 115.0653 D73 H17-C14-C16-C20 -179.939 A17 C2-C6-O43 124.8429 D74 H17-C14-C16-H21 0.1001 A18 N12-C6-O43 120.0917 D75 C13-C15-C18-C20 0.3760 A19 N11-C8-N12 115.1019 D76 C13-C15-C18-Cl45 -179.7778 A20 N11-C8-S47 121.2945 D77 H19-C15-C18-C20 -179.9741 A21 N12-C8-S47 123.6017 D78 H19-C15-C18-Cl45 -0.1278 A22 C3-N9-C4 122.8289 D79 C14-C16-C20-C18 -0.2178 A23 C3-N9-H7 120.5141 D80 C14-C16-C20-H22 179.9587 A24 C4-N9-H7 114.4154 D81 H21-C16-C20-C18 179.7433 A25 C1-N10-C4 125.5114 D82 H21-C16-C20-H22 -0.0802 A26 C1-N10-H5 118.1932 D83 C15-C18-C20-C16 0.1502 A27 C4-N10-H5 113.7435 D84 C15-C18-C20-H22 179.9753 A28 C3-N11-C8 122.0910 D85 Cl45-C18-C20-C16 -179.6954 A29 C3-N11-C33 119.2563 D86 Cl45-C18-C20-H22 0.1297 A30 C8-N11-C33 118.6528 D87 C1-C23-C24-C26 178.5603 A31 C6-N12-C8 125.6117 D88 C1-C23-C24-H27 -0.2798 A32 C6-N12-C13 115.5997 D89 C25-C23-C24-C26 -0.5887 A33 C8-N12-C13 118.7870 D90 C25-C23-C24-H27 -179.4288 A34 N12-C13-C14 119.7304 D91 C1-C23-C25-C28 -178.5698 A35 N12-C13-C15 118.8506 D92 C1-C23-C25-H29 2.3514 A36 C14-C13-C15 121.3771 D93 C24-C23-C25-C28 0.5560 A37 C13-C14-C16 119.1105 D94 C24-C23-C25-H29 -178.5228 A38 C13-C14-H17 120.0122 D95 C23-C24-C26-C30 0.1841 A39 C16-C14-H17 120.8765 D96 C23-C24-C26-H31 179.9403 A40 C13-C15-C18 118.5025 D97 H27-C24-C26-C30 179.0207 A41 C13-C15-H19 120.7088 D98 H27-C24-C26-H31 -1.2231 A42 C18-C15-H19 120.7878 D99 C23-C25-C28-C30 -0.1198 A43 C14-C16-C20 120.6383 D100 C23-C25-C28-H32 -179.8094 A44 C14-C16-H21 119.8662 D101 H29-C25-C28-C30 178.9757 A45 C20-C16-H21 119.4955 D102 H29-C25-C28-H32 -0.7139 A46 C15-C18-C20 121.3774 D103 C24-C26-C30-C28 0.2673 A47 C15-C18-Cl45 119.1030 D104 C24-C26-C30-N48 179.9076 A48 C20-C18-Cl45 119.5195 D105 H31-C26-C30-C28 -179.4931 A49 C16-C20-C18 118.9888 D106 H31-C26-C30-N48 0.1472 A50 C16-C20-H22 120.9365 D107 C25-C28-C30-C26 -0.2994 A51 C18-C20-H22 120.0745 D108 C25-C28-C30-N48 -179.9402 A52 C1-C23-C24 119.0856 D109 H32-C28-C30-C26 179.396 A53 C1-C23-C25 121.7178 D110 H32-C28-C30-N48 -0.2449 A54 C24-C23-C25 119.1909 D111 C26-C30-N48-O49 -179.9519 A55 C23-C24-C26 120.6906 D112 C26-C30-N48-O50 0.1619 A56 C23-C24-H27 119.4940 D113 C28-C30-N48-O49 -0.3013 A57 C26-C24-H27 119.8053 D114 C28-C30-N48-O50 179.8125 A58 C23-C25-C28 120.7483 D115 N11-C33-C34-C36 -178.1866 A59 C23-C25-H29 120.5412 D116 N11-C33-C34-H37 3.0316 A60 C28-C25-H29 118.7042 D117 C35-C33-C34-C36 -0.7343 A61 C24-C26-C30 118.7840 D118 C35-C33-C34-H37 -179.5161 A62 C24-C26-H31 121.4561 D119 N11-C33-C35-C38 178.2335 A63 C30-C26-H31 119.7595 D120 N11-C33-C35-H39 -2.9214 A64 C25-C28-C30 118.7418 D121 C34-C33-C35-C38 0.7586 A65 C25-C28-H32 121.5337 D122 C34-C33-C35-H39 179.6037 A66 C30-C28-H32 119.7237 D123 C33-C34-C36-C40 0.2566 A67 C26-C30-C28 121.8413 D124 C33-C34-C36-H41 -179.4795 A68 C26-C30-N48 119.1538 D125 H37-C34-C36-C40 179.0258 A69 C28-C30-N48 119.0040 D126 H37-C34-C36-H41 -0.7104 A70 N11-C33-C34 119.7592 D127 C33-C35-C38-C40 -0.3106 A71 N11-C33-C35 118.8486 D128 C33-C35-C38-Cl46 179.7545 A72 C34-C33-C35 121.3443 D129 H39-C35-C38-C40 -179.1539 A73 C33-C34-C36 119.0363 D130 H39-C35-C38-Cl46 0.9112 A74 C33-C34-H37 119.9726 D131 C34-C36-C40-C38 0.1760 A75 C36-C34-H37 120.9796 D132 C34-C36-C40-H42 -179.9032 A76 C33-C35-C38 118.5649 D133 H41-C36-C40-C38 179.9129 A77 C33-C35-H39 120.6375 D134 H41-C36-C40-H42 -0.1663 A78 C38-C35-H39 120.7874 D135 C35-C38-C40-C36 -0.1482 A79 C34-C36-C40 120.6460 D136 C35-C38-C40-H42 179.9302 A80 C34-C36-H41 119.8142 D137 Cl46-C38-C40-C36 179.7864 A81 C40-C36-H41 119.5393 D138 Cl46-C38-C40-H42 -0.1351 A82 C35-C38-C40 121.2044 A83 C35-C38-Cl46 119.1657 A84 C40-C38-Cl46 119.6298 A85 C36-C40-C38 119.1996 A86 C36-C40-H42 120.8322 A87 C38-C40-H42 119.9681 A88 C30-N48-O49 117.6451 A89 C30-N48-O50 117.6616 A90 O49-N48-O50 124.6932 4.2.2. 1 H & 13 C NMR Spectra The experimental 1 H and 13 C NMR spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. 3 (a) and Fig. 4 (a) respectively. The theoretical 1 H and 13 C NMR spectra of the title compound have been computed at B3LYP/6-311 + + G (d,p) level of theory by using Gaussian 09 program with the standard GIAO approach and shown in Fig. 3 (b) and Fig. 4 (b) respectively. Table 3 Experimental and Calculated 1 H and 13 C NMR Spectral Data of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione Hydrogen Experimental 1 H NMR Calculated 1 H NMR Carbon Experimental 13 C NMR Calculated 13 C NMR H5 10.14 5.0769 C1 60.97 58.9222 H7 10.14 5.5204 C2 98.71 97.9082 H17 7.52 7.1369 C3 151.07 152.6321 H19 7.31 7.4804 C4 179.61 156.5777 H21 7.57 7.7257 C6 192.84 165.1417 H22 8.14 7.7304 C8 196.74 191.0795 H27 8.42 8.204 C13 141.07 149.6316 H29 8.16 7.751 C14 117.88 134.4511 H31 8.39 8.5501 C15 128.41 136.6959 H32 8.20 8.7312 C16 123.84 137.3498 H37 7.33 7.4219 C18 127.67 149.9799 H39 7.44 7.5947 C20 124.13 136.175 H41 7.52 7.8695 C23 168.61 160.9521 H42 7.49 7.9696 C24 140.85 134.6763 H51 5.85 5.9922 C25 131.19 131.5398 C26 140.47 130.4451 C28 133.41 131.3469 C30 133.15 156.3211 C33 141.45 144.365 C34 129.00 136.1335 C35 131.12 138.2209 C36 129.29 138.8522 C38 130.70 151.1581 C40 130.38 138.7007 As shown in Table 3 , the experimental and calculated NMR data is in close agreement with each other. 4.2.3. UV-Visible Spectral Investigation The experimental UV-Visible spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydro pyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. 5 (a). The theoretical UV-Visible spectrum of the title compound has been studied by TD-DFT method using B3LYP/6-311 + + G(d,p) level of theory and shown in Fig. 5 (b). The vertical excitation energies, oscillator strengths ( f ) and corresponding absorption wavelengths have been tabulated in Table 4 . An intense electronic transition at 306.10 nm with an oscillator strength of ƒ=0.1982 was observed and corresponds to the transition from HOMO-5 to LUMO as shown in Fig. 6 Table 4 Theoretical absorption wavelengths λ (nm) and excitation energies E (eV) of the title compound using B3LYP/6-311 + + G(d,p) level of theory S.No. Excitation Energy (eV) Frequency (nm) λ max (nm) 1 H → L 2.9937 0.0008 414.15 2 H -1 → L 3.0733 0.0442 403.43 3 H → L + 1 3.5049 0.0001 353.75 4 H -2→ L 3.8380 0.0021 323.04 5 H- 13→ L 3.9031 0.0002 317.65 6 H -3 → L 3.9451 0.0027 314.28 7 H -6 → L 3.9769 0.0136 311.76 8 H -5→ L 4.0505 0.1982 306.10 9 H − 5 → L 4.1109 0.1363 301.60 10 H → L + 2 4.1332 0.0052 299.97 4.2.4. Infrared Spectral Investigation The experimental and theoretical infrared spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione are shown in Fig. 7 (a) and Fig. 7 (b) respectively. The assignment of the peaks observed in the experimental and theoretical infrared spectrum is given in Table 5 . Table 5 Infrared Peak Assignments of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8- tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione Experimental Absorption Band (cm − 1 ) Assignment Calculated Frequency (cm − 1 ) 3390 -NH Stretching 3633.31 2931 -C-H Stretching 3219.43, 3200.64 1786 -C = O Stretching 1763.41 1568 -C = C- Stretching 1639.99 1518 -NO 2 Stretching 1617.36 1347 -C-N Stretching 1366.79 1048 -C = S Stretching 1026.02 673 -C-Cl Stretching 738.84 4.2.5. Molecular Electrostatic Potential The molecular electrostatic potential surface and the contour map of 2D electrostatic potential for the title compound are shown in Fig. 8(a) & Fig. 8(b). The red colour of the MESP surface shows electron-rich region (partially negative charge) and it is related to nucleophilic reactivity while the blue colour depicting electron deficient region (partially positive charge) is related to electrophilic reactivity. The MEP map ranges from − 6.190e-2 to + 6.190e-2. 4.2.6. Global Reactivity Descriptors A good approach to predict global reactivity trends is to compute reactivity descriptors such as E HOMO (E H ), E LUMO (E L ), energy band gap (E L -E H ), ionization potential (I), electron affinity (A), electronegativity ( χ ), chemical potential ( µ ), global hardness ( η ), global softness ( S ), electrophilicity index ( ω ) and additional electronic charge (∆N max ). The above reactivity descriptors are listed in Table 6 . Table 6 Calculated EHOMO (EH), ELUMO (EL), energy band gap (EL-EH), ionization potential (I), electron affinity (A), electronegativity (), global hardness (), chemical potential (), global electrophilicity index (), global softness (S) and additional electronic charge (∆Nmax) in eV for analyzed compound, using B3LYP/6-311 + + G(d,p) level of theory χηµω E H E L E L -E H I A χ η µ 𝜔 S ∆N max -6.4360 -3.0986 3.3375 6.4360 3.0986 4.7673 1.6687 -4.7673 6.8097 0.2996 2.8568 4.2.7. NLO Analysis The dipole moment, polarizability and second-order polarizability or first hyperpolarizability of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione were calculated by using DFT/B3LYP/6-311 + + G(d,p) level of theory and the calculated values are given in Table 7 Table 7 Dipole Moment, Polarizability and First Hyperpolarizability of the Title Compound. Dipole Moment Debye (D) Polarizability First Hyperpolarizability Notation a.u esu(x10 -24 ) Notation a.u esu(x10 -33 ) µ x 2.299 α xx 568.044 84.184 β xxx -4063.770 -35108.128 µ y -1.799 α xy 40.017 5.930 β xxy 1033.500 8928.717 µ z 1.364 α yy -31.772 -4.709 β xyy 1037.740 8965.347 µ Tot 3.223 α xz 9.281 1.375 β yyy -75.775 -654.643 α yz 441.537 65.436 β xxz 247.899 2141.674 α zz 598.412 88.685 β yxz 81.957 708.054 |α 0 | 378.228 56.053 β yyz 439.156 3794.000 Δα 615.562 91.226 β xzz -639.048 -5520.927 β yzz 994.024 8587.672 β zzz 912.671 7884.839 β 0 4449.900 38444.021 The calculated values of dipole moment, polarizability and first hyperpolarizability for 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione are 3.223 D, 56.053x10 -24 esu and 38444.021x10 -33 esu respectively. The highest and lowest first hyperpolarizabilities of the compound are 8965.347x10 -33 esu and − 35108.128x10 -33 esu in the directions β xyy and β xxx respectively. 4.3. ELF and LOL Analysis of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione The zones of molecular space are acknowledged by the ELF (electron localization function) and LOL (localized-orbital locator) maps, and their colour shade maps are given in Fig. 9 (a) and Fig. 9 (b) . This topological surface analysis is based on covalent bonds, where the electron pair is revealed with a significant amount of probability [ 28 ]. LOL's chemical composition corresponds to ELF, because both of them depend on the density of kinetic energy. Due to the presence of electron pairs, ELF is raised and LOL interprets the gradients of localized orbitals that become enflamed when they overlap [ 29 ]. ELF has values between 0.0 and 0.8, which are considered to be relatively comprehensive. They indicate contours containing both, bonding and non-bonding localized electrons. The contours where delocalization of electrons is intended are described by the minimal values (0.5) [ 30 ]. LOL reaches large values (> 0.5) in contours where electron localization dominates the electron density. High localization of electrons is due to the endurance of covalent bond in the contours with comprehensive values. From Fig. 9 (a) , high ELF regions are seen around the hydrogen atoms H31 and H27, indicating the presence of highly localized bonding and non-bonding electrons, and the blue regions are seen around the delocalized electron cloud that surrounds the carbon atoms C18 and C38. From Fig. 9 (b) , it is clear that a hydrogen atom's central region is white, indicating that its electron density exceeds the upper limit of the colour scale (0.80 a.u.), and the blue circles surrounding hydrogen atoms (H27 and H31) represent the region of the atoms where electrons are depleted between its inner shell and valence shell. The majority of the covalent region between the carbon and chlorine atoms is shown by the green colour. 4.4. Reduced Density Gradient Analysis of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione For the purpose of exploring intra- and inter non-bonded interactions in a molecular system, a visual method known as RDG analysis is used to focus on the non-covalent interactions [ 31 ]. Figure 10 displays the title molecule’s gradient isosurfaces and scatter graphs. The sign (λ2)ρ is the second eigenvalue of the electron density and it is used to produce an RDG scatter graph between RDG and sign(λ2)ρ, which shows the strength and type of the interactions. The magnitude and sign of sign (λ2)ρ are used to explain the nature of interactions, with sign (λ2)ρ > 0 denoting a repulsive interaction, sign (λ2)ρ < 0 denoting an attractive interaction, and sign (λ2)ρ almost equal to zero denoting a Van der Waals weak interaction. In the three-color RDG scatter spectrum—red, green and blue, the function of λ2(r) lies between − 0.035 and 0.020 a.u. The red spike in the RDG isosurface represents the steric repulsion found in the centers of aromatic and thiobarbituric rings. The red contour between 0.02 and 0.05 a.u. on the RDG scatter graph clearly shows the higher repulsive exchange contribution. The steric repelling force between the aromatic carbon atoms within the rings is shown in Fig. 10 . The strong attraction between N-H…O is shown by the blue spikes which forms intermolecular bonds. Strong hydrogen bonding is indicated by the blue contour in the RDG scatter graph between − 0.035 to -0.025 a.u. In the aromatic ring, the red-green mixed spikes are seen close to the C-Cl interactions. The absence of hydrogen bonding is confirmed by the red-green mixed flaky region between 0.00 and 0.010 a.u., and the C-H bond formation in the aromatic ring is caused by the interaction between hydrogen atoms and the electrons. The interacting regions in the molecular structure are confirmed by the RDG graph results. 4.5. Molecular Docking The technique of molecular docking was employed for analyzing the potential of Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against the Nucleoside Diphosphate Kinase from Aspergillus Fumigatus (PDB ID: 6XPS). The standard drug and the title compound were docked against the target protein by using Autodock 4.2 software. PyMOL[ 33 ] and Discovery Studio Visualizer (DSV) [ 34 ] were used for visualizing the molecular docking results. The binding energy, inhibition constant, hydrogen bond interactions of Voriconazole and the analyzed compound against Aspergillus Fumigatus (PDB ID : 6XPS) are shown in Table 8 . Table 8. Molecular docking results of Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus (PDB ID: 6XPS) The PyMOL interactions involving the ligands and the protein of Aspergillus Fumigatus (PDB ID: 6XPS) and the DSV diagrams are shown in the following Fig.11 . The investigated compound displays a variety of molecular interactions that increase its binding affinity and stability. The observed binding energy of the considered compound is -11.07 kcal/mol and its inhibition constant is 7.65 nM. It forms two hydrogen bonds; one with the GLY 118 residue of the A chain and other with the ARG 104 residue of the A chain. Molecular docking analysis reveals that the appreciable negative binding energy of the compound makes it a potential candidate against Aspergillus fumigatus as compared to the control drug Voriconazole (Binding energy = -5.19 kcal/mol). Conclusion The quantum chemical calculations for the compound 6,8-bis-(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido-[4,5-d]pyrimidine-2,5(1H,6H)-dione were done with the help of DFT/B3LYP/6-311G++(d,p) method. The experimental and theoretical spectral data is in close agreement with each other. Electron distribution and reactive sites on the surface of the title compound were analyzed using MEP, ELF and LOL contour maps. RDG approach indicated the weak attractive interactions, strong attractions and steric repulsions. Molecular docking result indicates that the investigated compound exhibited better binding energy than the standard drug Voriconazole against Aspergillus Fumigatus . These findings support the idea that the compound 6,8-bis-(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahy dropyrimido-[4,5-d]pyrimidine-2,5(1H,6H)-dione is a potential candidate against Aspergillus Fumigatus . Declarations Acknowledgement The authors convey their profound thanks to the Head, Department of Chemistry, University of Lucknow, Lucknow, for providing the laboratory and computational facilities. Authors contributions: CRediT Pulkit Sharma: Conceptualization, Writing - original draft, Visualization Poornima Devi: Methodology, Resources Prince Trivedi: Software, Data curation Soni Shukla: Investigation, Validation Muskan Pandey: Formal analysis Abha Bishnoi: Supervision, Writing-review and editing Funding This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. Declaration of Interest The authors declare no conflict of interest. References Dabholkar VV, Ravi DT (2010) J Serb Chem Soc 75:1033. Rajitha G, Ravibabu V, Ramesh G, Rajitha B (2015) Res Chem Intermed 42:1989. Kidwai M, Thakur R, Mohan R (2005) Acta Chim Slov 52:88. AL-Majid AM, Barakat A, Al-Najjar HJ, Mabkhot AN, Ghabbour HA, Fun HK (2013) Int J Mol Sci 14: 23762 Dege N, Gökce H, Doğan OE, Alpaslan G, Ağar T, Muthu S, Sert Y (2022) Colloids Surf. A: Physicochem. Eng. Asp. 638:128311 Fatma S, Bishnoi A, Verma AK (2015) J Mol Struct 1095:112. Geskin VM, Lambert C, Brédas JL (2003) J Am Chem Soc 125:15651. Pianalto KM, Alspaugh JA (2016) J Fungi 2:26. Jugessur j, Denning D (2016) Available from: https://www.gaffi.org/wp-content/uploads/GAFFI-Leaflet-June-2016-DWD-hidden-crisis.pdf (accessed on 7 May 2025). Rokas A (2013) Curr Biol 23:R187. Van de Veerdonk FL, Gresnigt MS, Romani L, et al. (2017) Nature Rev Microbiol 15:661. O’gorman CM (2011) Fungal Biol Rev 25:151. Sugui JA, Kwon-Chung KJ, Juvvadi PR, et al. (2014) Cold Spring Harb Perspect Med 5:a019786. Hasleton PS (1972) J Anat 112:391. Hospenthal DR, Kwon-Chung KJ, Bennett JE (1998) Med Mycol 36:165. Hoselton SA, Samarasinghe AE, Seydel JM, Schuh JM (2010) Med Mycol 48:1056. Dixon DM, Walsh TJ (1992) Biotechnology 249. Kwon-Chung KJ, Bennett JE (1992) Lea & Febiger, Philadelphia397. Pennington JE (1983) Raven Press, New York. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci VB, Petersson GA, et al (2016) Gaussian 09, Revision A. 1, Gaussian, Wallingford. Frau J, Munoz F, Mitnik DG (2016) Chem Inform 2:2 Lewars EG (2011) Springer, New York. Young DC (2001) Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Hoboken, New Jersey, United States. Jensen F (1999) Introduction to Computational Chemistry, John Wiley & Sons, Chichester, England. Dennington R, Keith T, Millam J (2000-2016) GaussView, Version 6, Semichem Inc. Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) J Comput Chem 30:2785. Devi P, Bishnoi A, Singh V, Shukla S, Rai S (2021) Polycycl Aromat Comp 43:131. Shukla S, Rawat P, Sharma P, Trivedi P, Ghous F, Bishnoi A (2023) Phys Chem Chem. Phys. 25:27677. Ghous F, Shukla S, Singh R, Parveen S, Banerjee M, Bishnoi A (2023) J Mol Struct 1285:135462. Viji A, Balachandran V, Babiyana S, Narayana B, Salian VV (2020) J Mol Struct 1215:128244. Jayachitra R, Padmavathy M, Kanagavalli A, Thilagavathi G, Elangovan N, Sowrirajan S, Thomas R (2023) 100:100824. Daina A, Michielin O, Zoete V (2017) Sci Rep 7:42717. Schrödinger L, DeLano W (2020) PyMOL. Available from: http://www.pymol.org/pymol. BIOVIA, Discovery Studio Visualizer (2021) Dassault Systemés, San Diego, USA. 2021. Additional Declarations The authors declare no competing interests. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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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-6811322","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":465892590,"identity":"75df37ca-79a2-4476-b1dc-acc2209445d3","order_by":0,"name":"Pulkit Sharma","email":"","orcid":"","institution":"Department of Chemistry, University of Lucknow, Lucknow","correspondingAuthor":false,"prefix":"","firstName":"Pulkit","middleName":"","lastName":"Sharma","suffix":""},{"id":465892591,"identity":"29672221-ba65-4750-b280-dc21070f1110","order_by":1,"name":"Poornima Devi","email":"","orcid":"","institution":"National P.G. College, Lucknow","correspondingAuthor":false,"prefix":"","firstName":"Poornima","middleName":"","lastName":"Devi","suffix":""},{"id":465892592,"identity":"f92b6fbd-0519-4d61-8190-319dc2532280","order_by":2,"name":"Prince Trivedi","email":"","orcid":"","institution":"Department of Chemistry, University of Lucknow, Lucknow","correspondingAuthor":false,"prefix":"","firstName":"Prince","middleName":"","lastName":"Trivedi","suffix":""},{"id":465892593,"identity":"0b61ebac-9abc-4ff7-bf03-e69fa58c7463","order_by":3,"name":"Soni Shukla","email":"","orcid":"","institution":"Department of Chemistry, University of Lucknow, Lucknow","correspondingAuthor":false,"prefix":"","firstName":"Soni","middleName":"","lastName":"Shukla","suffix":""},{"id":465892594,"identity":"62ad8e67-bc72-4d3d-8b12-9105cf6d9d7c","order_by":4,"name":"Muskan Pandey","email":"","orcid":"","institution":"Department of Chemistry, University of Lucknow, Lucknow","correspondingAuthor":false,"prefix":"","firstName":"Muskan","middleName":"","lastName":"Pandey","suffix":""},{"id":465892595,"identity":"3672ebbb-7e04-4d7e-af0a-f2a2767a39ae","order_by":5,"name":"Abha Bishnoi","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA9ElEQVRIiWNgGAWjYDACCR4GZgYDhgQGBsb2Dx+AAmzsJGhpY5wB0sJMlBYGkBagYh6QCCEt/LN7D34uKKjLM2dvbnts82ubPB8zA+OHjzl4LLlzLll6hsHhYsueg+3GuX23DduYGZglZ27DY82NHANpHoMDiRtuJDZI5/bcZgRqYWPmxaNF/kaO8W8egzqIFsue2/YEtRjcyDED2sIM0tImzfDjdiJBLYZ3zphZA/2SuOHMwWbD3obbyW3MjM14/SJ3u8f4dsEfoMOOtz988OPPbdv57c0HP3zE530UwNgGJhuIVQ8Cf0hRPApGwSgYBSMFAAD4KlR7pRbEuAAAAABJRU5ErkJggg==","orcid":"","institution":"Department of Chemistry, University of Lucknow, Lucknow","correspondingAuthor":true,"prefix":"","firstName":"Abha","middleName":"","lastName":"Bishnoi","suffix":""}],"badges":[],"createdAt":"2025-06-03 12:38:00","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-6811322/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6811322/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":83885261,"identity":"e1b8ea8c-ed0c-443e-a3dd-7dcf0fa72c19","added_by":"auto","created_at":"2025-06-04 06:39:28","extension":"png","order_by":1,"title":"Figure 1","display":"","copyAsset":false,"role":"figure","size":575780,"visible":true,"origin":"","legend":"\u003cp\u003eOptimized Geometry of Voriconazole\u003c/p\u003e","description":"","filename":"1.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/bba70798dc7c09636c17b1e4.png"},{"id":83885260,"identity":"f7ad2523-e258-4d11-9eeb-0b9f665a9190","added_by":"auto","created_at":"2025-06-04 06:39:28","extension":"png","order_by":2,"title":"Figure 2","display":"","copyAsset":false,"role":"figure","size":433156,"visible":true,"origin":"","legend":"\u003cp\u003eOptimized Geometry of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione\u003c/p\u003e","description":"","filename":"2.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/13956d7a861d0f81ccfa6b5f.png"},{"id":83885262,"identity":"348a8ab5-66e2-4279-a44d-69d858f092e4","added_by":"auto","created_at":"2025-06-04 06:39:28","extension":"png","order_by":3,"title":"Figure 3","display":"","copyAsset":false,"role":"figure","size":789588,"visible":true,"origin":"","legend":"\u003cp\u003eSee image above for figure legend\u003c/p\u003e","description":"","filename":"3.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/925e774b70153a20b159b1d9.png"},{"id":83886569,"identity":"01bed40b-d04c-4a20-b473-79cd86f07f54","added_by":"auto","created_at":"2025-06-04 06:55:28","extension":"png","order_by":4,"title":"Figure 4","display":"","copyAsset":false,"role":"figure","size":748303,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(a).\u003c/strong\u003e Experimental \u003csup\u003e13\u003c/sup\u003eC NMR Spectrum\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e(b). \u003c/strong\u003eTheoretical \u003csup\u003e13\u003c/sup\u003eC NMR spectrum\u003c/p\u003e","description":"","filename":"4.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/1ff9fbd5bd62c983084f2129.png"},{"id":83885268,"identity":"d8fbc5fa-8156-4e83-9ca2-153b1fae5a76","added_by":"auto","created_at":"2025-06-04 06:39:28","extension":"png","order_by":5,"title":"Figure 5","display":"","copyAsset":false,"role":"figure","size":233673,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(a). \u003c/strong\u003eExperimental UV-Visible Spectrum\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e(b). \u003c/strong\u003eTheoretical UV-Visible Spectrum\u003c/p\u003e","description":"","filename":"5.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/fff9088d13046ba025a89c71.png"},{"id":83885621,"identity":"ae0eab25-aa9f-49df-bf41-fcda12d97f5c","added_by":"auto","created_at":"2025-06-04 06:47:29","extension":"png","order_by":6,"title":"Figure 6","display":"","copyAsset":false,"role":"figure","size":627962,"visible":true,"origin":"","legend":"\u003cp\u003eCalculated Frontier Molecular Orbital Energy Gaps of 6,8-bis(3-chlorophenyl)-4-(4- nitrophenyl)7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione\u003c/p\u003e","description":"","filename":"6.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/8ef9f08aef35aebb1f00e66e.png"},{"id":83886571,"identity":"dbcc4826-f5bc-4186-89be-edd79989231f","added_by":"auto","created_at":"2025-06-04 06:55:29","extension":"png","order_by":7,"title":"Figure 7","display":"","copyAsset":false,"role":"figure","size":472788,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(a). \u003c/strong\u003eExperimental Infrared Spectrum\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e(b). \u003c/strong\u003eTheoretical Infrared Spectrum\u003c/p\u003e","description":"","filename":"7.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/d3171411c403971c34b29eb7.png"},{"id":83885273,"identity":"8b1825cd-5adf-4e24-b4d0-f261f24f714d","added_by":"auto","created_at":"2025-06-04 06:39:29","extension":"png","order_by":8,"title":"Figure 8","display":"","copyAsset":false,"role":"figure","size":1119992,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(a). \u003c/strong\u003eMolecular electrostatic potential surface map for the title compound\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003e(b). \u003c/strong\u003eContour map of 2D electrostatic potential for the title compound\u003c/p\u003e","description":"","filename":"8.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/657c893359518cfbf7e30526.png"},{"id":83886573,"identity":"a63727d5-84c5-480d-975a-445424d8bed3","added_by":"auto","created_at":"2025-06-04 06:55:29","extension":"png","order_by":9,"title":"Figure 9","display":"","copyAsset":false,"role":"figure","size":1096254,"visible":true,"origin":"","legend":"\u003cp\u003e\u003cstrong\u003e(a). \u003c/strong\u003eELF and\u003cstrong\u003e (b). \u003c/strong\u003eLOL map of the title compound\u003c/p\u003e","description":"","filename":"9.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/d348c627fa8c5f265525a633.png"},{"id":83885272,"identity":"ac196e42-90c7-4c26-bbda-b038fe0e8934","added_by":"auto","created_at":"2025-06-04 06:39:29","extension":"png","order_by":10,"title":"Figure 10","display":"","copyAsset":false,"role":"figure","size":592414,"visible":true,"origin":"","legend":"\u003cp\u003eRDG graph of the analyzed compound\u003c/p\u003e","description":"","filename":"10.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/dc11f5fb2d7264c3b11b590b.png"},{"id":83885623,"identity":"4eb37d08-99c3-4a28-a3b4-ee1661c1264f","added_by":"auto","created_at":"2025-06-04 06:47:29","extension":"png","order_by":11,"title":"Figure 11","display":"","copyAsset":false,"role":"figure","size":1262468,"visible":true,"origin":"","legend":"\u003cp\u003ePyMOL and Discovery Studio Visualizer diagrams of the best docking conformation for Voriconazole and the investigated compound\u003c/p\u003e","description":"","filename":"11.png","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/3a301548406a3e65913250c6.png"},{"id":83887804,"identity":"5bd0ac5d-d604-47db-8448-3f85a48bb9d0","added_by":"auto","created_at":"2025-06-04 07:11:35","extension":"pdf","order_by":0,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":12687946,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6811322/v1/43ba613e-c46e-4c1f-8d34-8516b4437d06.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eDFT based computational investigations and \u003cem\u003ein-silico \u003c/em\u003emolecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e\u003c/p\u003e","fulltext":[{"header":"1. Introduction","content":"\u003cp\u003eThiobarbiturates are one of the most interesting derivatives of thiobarbituric acid [\u003cspan citationid=\"CR1\" class=\"CitationRef\"\u003e1\u003c/span\u003e]. On account of the wide range of uses of thiobarbituric acid and its derivatives in clinical and biological research, it becomes important to develop some new methodologies to synthesize these compounds [\u003cspan citationid=\"CR2\" class=\"CitationRef\"\u003e2\u003c/span\u003e, \u003cspan citationid=\"CR3\" class=\"CitationRef\"\u003e3\u003c/span\u003e]. Thiobarbituric acid moiety, when combined with other pharmacophoric groups facilitate the synthesis of numerous biologically potent derivatives [\u003cspan citationid=\"CR4\" class=\"CitationRef\"\u003e4\u003c/span\u003e].\u003c/p\u003e \u003cp\u003eThe derivatives of thiobarbituric acid are an important class of compounds which are frequently studied for their role in various pharmacological applications [\u003cspan citationid=\"CR5\" class=\"CitationRef\"\u003e5\u003c/span\u003e]. In thiobarbituric acid derivatives, the sulphur atom primarily replaces the oxygen atom at C-2 position of the barbituric acid. Due to this replacement, the pharmacological effects and certain other characteristics of the resulting compound are drastically changed and lipid solubility of the compound increases. Because of this increased solubility, the drug is absorbed and distributed more quickly in the body, which causes an earlier start and shorter duration of action. Assuming the aforementioned importance of thiobarbituric acid derivatives in various fields, herein, 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione has been studied. To the best of our knowledge, no density functional theory (DFT) based calculations of the title compound have been performed yet [\u003cspan citationid=\"CR6\" class=\"CitationRef\"\u003e6\u003c/span\u003e, \u003cspan citationid=\"CR7\" class=\"CitationRef\"\u003e7\u003c/span\u003e]. Therefore, quantum chemical calculations have been carried out to evaluate the molecular structure, spectroscopic data and chemical reactivity of this thiobarbituric acid derivative.\u003c/p\u003e \u003cp\u003eInvasive fungal infections are a worldwide issue that cause 1.7\u0026nbsp;million fatalities annually [\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e, \u003cspan citationid=\"CR9\" class=\"CitationRef\"\u003e9\u003c/span\u003e]. They are prevalent in immunocompromised patients, as evidenced by their organ transplantation, chemotherapy or acquired immune deficiency syndrome[\u003cspan citationid=\"CR8\" class=\"CitationRef\"\u003e8\u003c/span\u003e]. More than 600 fungal species are known to infect people. \u003cem\u003eAspergillus species\u003c/em\u003e accounts for 70% of fungal-associated fatalities. Few Aspergillus species are harmful to humans, out of more than 200 species that have been found [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e]. \u003cem\u003eAspergillus species\u003c/em\u003e are the filamentous fungi, which are common in the environment. Most of the \u003cem\u003eAspergillus species\u003c/em\u003e are saprophytes, which are commonly isolated from soil and decomposing vegetation, where they contribute significantly in the recycling of nutrients like carbon and nitrogen [\u003cspan citationid=\"CR10\" class=\"CitationRef\"\u003e10\u003c/span\u003e, \u003cspan citationid=\"CR11\" class=\"CitationRef\"\u003e11\u003c/span\u003e]. \u003cem\u003eA. Fumigatus\u003c/em\u003e is distinguished by its blue-green coloured tiny (2\u0026ndash;3 \u0026micro;m) echinulate conidia, which extends in lengthy chains from conidiophores reaching from the vegetative mycelium [\u003cspan citationid=\"CR12\" class=\"CitationRef\"\u003e12\u003c/span\u003e, \u003cspan citationid=\"CR13\" class=\"CitationRef\"\u003e13\u003c/span\u003e]. Humans are estimated to inhale 500\u0026ndash;5000 fungal spores every day [\u003cspan additionalcitationids=\"CR15\" citationid=\"CR14\" class=\"CitationRef\"\u003e14\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR16\" class=\"CitationRef\"\u003e16\u003c/span\u003e].\u003c/p\u003e \u003cp\u003e \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e is the pathogen that causes disease like aspergilloma, which is an overgrowth of the fungus on the surface of the pre-existing cavities in the lungs of the patients who have successfully recovered from tuberculosis or farmer\u0026rsquo;s lung, a clinical condition seen in people who are exposed to conidia on a regular basis [\u003cspan additionalcitationids=\"CR18\" citationid=\"CR17\" class=\"CitationRef\"\u003e17\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR19\" class=\"CitationRef\"\u003e19\u003c/span\u003e]. \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e is the causative agent of Invasive Aspergillosis, Aspergilloma and Allergic Bronchopulmonary Aspergillosis. \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e contains approximately 100 proteins or glycoproteins which have the ability to bind human Ig.\u003c/p\u003e"},{"header":"2. Material and Methods","content":"\u003cp\u003eThe molecular structure of the investigated compound was optimized using the Gaussian 09 [\u003cspan citationid=\"CR20\" class=\"CitationRef\"\u003e20\u003c/span\u003e] package at the B3LYP level of theory, using the basis set [6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G(d,p)]. The triple-zeta, split-valence basis set 6-311\u0026thinsp;+\u0026thinsp;+\u0026thinsp;G(d,p), with added diffuse and polarization functions, make the calculations more precise. [\u003cspan additionalcitationids=\"CR22 CR23\" citationid=\"CR21\" class=\"CitationRef\"\u003e21\u003c/span\u003e\u0026ndash;\u003cspan citationid=\"CR24\" class=\"CitationRef\"\u003e24\u003c/span\u003e]. Developing a new and more precise density functional is a highly demanding field of study. The optimized structure was subjected to time-dependent density functional theory (TD-DFT) in order to obtain electronic absorption spectra. The theoretical NMR and infrared spectra were also obtained with the help of optimized structure. MEP surface map of the investigated compound was also plotted along with the contour map by using GaussView 6.0 program [\u003cspan citationid=\"CR25\" class=\"CitationRef\"\u003e25\u003c/span\u003e]. ELF, LOL and RDG analysis was also done using Multiwfn program. AutoDock 4.2 [\u003cspan citationid=\"CR26\" class=\"CitationRef\"\u003e26\u003c/span\u003e] software was used for performing the molecular docking studies of the standard drug Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione against the Nucleoside Diphosphate Kinase from \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e Af293 bound to GDP (PDB ID : 6XPS).\u003c/p\u003e"},{"header":"3. Experimental","content":"\u003cp\u003eThe compound 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione was synthesized by refluxing 1,3-bis(3-chlorophenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione (1.74g, 0.005 mol), urea (0.3g, 0.005 mol) and 4-nitrobenzaldehyde (0.755g, 0.005 mol) in ethanol on the water bath for 6 hrs. in the presence of catalytic amount of conc. HCl, as reported in the literature [\u003cspan citationid=\"CR27\" class=\"CitationRef\"\u003e27\u003c/span\u003e].\u003c/p\u003e \u003cp\u003e \u003c/p\u003e"},{"header":"4. Results and Discussion","content":"\u003cdiv id=\"Sec6\" class=\"Section2\"\u003e\n \u003ch2\u003e4.1 Optimization of Voriconazole\u003c/h2\u003e\n \u003cp\u003eVoriconazole was optimized by DFT/B3LYP/6-311 + + G(d,p) method and the optimized geometry is shown in Fig. \u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e.\u003c/p\u003e\n \u003cp\u003eThe optimized geometrical parameters of Voriconazole are given in Table\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e1\u003c/span\u003e.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u0026nbsp;\u003ctable id=\"Tab1\" border=\"1\" class=\"fr-table-selection-hover\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 1\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eOptimized Bond Length, Bond Angle and Dihedral Angle of Voriconazole\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eS.No.\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eBond\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eBond Length (Å)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eS.No.\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eBond\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eDihedral Angle (°)\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3825\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-C1-C2-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-179.5482\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3960\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-C1-C2-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e0.3616\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-F33\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3514\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eF33-C1-C2-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e0.4176\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0860\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eF33-C1-C2-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-179.6727\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3352\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-C4-C7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-179.1919\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-H6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0848\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-C4-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-0.5035\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3341\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eF33-C1-C4-C7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e0.8427\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3328\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eF33-C1-C4-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e179.5310\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-C7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.5132\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2-N35-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-0.0132\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3367\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH5-C2-N35-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e179.8984\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH6-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e3.8756\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH6-C3-N34-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-179.8776\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-H8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0894\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN35-C3-N34-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e0.0598\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.5443\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH6-C3-N35-C2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e179.7286\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.5654\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN34-C3-N35-C2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-0.2087\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH8-F36\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e2.2223\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4-C7-H8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-32.5677\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC9-H10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0910\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4-C7-C9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e81.6071\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC9-H11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0919\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4-C7-C13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-146.6233\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC9-H12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0902\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n 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align=\"left\"\u003e\n \u003cp\u003e52.1084\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC18-F36\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3561\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH8-C7-C9-H12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e171.5574\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR29\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC19-C22\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3830\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD29\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n 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align=\"left\"\u003e\n \u003cp\u003e43.5625\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC29-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3191\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-O14-H15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-155.2400\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30-H32\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0794\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC16-C13-O14-H15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-36.9797\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR43\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3594\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD43\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25-C13-O14-H15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e8.6036\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR44\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30-N39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3213\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD44\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-C16-C17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-125.0722\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eS.No.\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eBond\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eBond Angle (°)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD45\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-C16-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e57.3387\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.9313\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD46\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO14-C13-C16-C17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e122.8219\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-F33\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.5234\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD47\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO14-C13-C16-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-54.7672\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-C1-F33\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.5453\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD48\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25-C13-C16-C17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e10.6097\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.6094\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD49\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25-C13-C16-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-166.9794\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.9610\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD50\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-C25-H26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-176.1424\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH5-C2-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e118.4295\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-C25-H27\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-62.7454\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH6-C3-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e116.5031\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD52\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C13-C25-N28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e59.2747\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH6-C3-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e116.7357\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD53\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO14-C13-C25-H26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-66.2747\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN34-C3-N35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e126.7612\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD54\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO14-C13-C25-H27\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e47.1223\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4-C7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.6120\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD55\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO14-C13-C25-N28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e169.1424\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C4-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e118.2005\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD56\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC16-C3-C25-H26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e50.1135\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC7-C4-N34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e121.1742\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD57\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC16-C13-C25-H27\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e163.5104\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-C7-H8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e106.3961\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD58\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC16-C13-C25-N28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-74.4695\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n 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\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e129.0502\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA57\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25-N28-N39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e121.9867\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA58\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC29-N28-N39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e108.7632\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA59\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN28-C29-H31\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e123.2775\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA60\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN28-C29-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e110.8731\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA61\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH31-C29-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e125.8425\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA62\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH32-C30-N38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e123.4532\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA63\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH32-C30-N39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e121.7426\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA64\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN38-C30-N39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e114.7980\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA65\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N34-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e118.2513\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA66\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-N35-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e115.8929\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA67\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC29-N38-C30\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e102.5405\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA68\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN28-N39-C30\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e103.0163\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec7\" class=\"Section2\"\u003e\n \u003ch2\u003e4.2. DFT Based Studies of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetra hydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione\u003c/h2\u003e\n \u003cdiv id=\"Sec8\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.1. Optimization\u003c/h2\u003e\n \u003cp\u003eThe optimized geometry of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e and the optimized geometrical parameters are given in Table \u003cspan class=\"InternalRef\"\u003e2\u003c/span\u003e.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab2\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 2\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eOptimized Bond Length, Bond Angle and Dihedral Angle of the Title Compound\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eS.No.\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\" colspan=\"2\"\u003e\n \u003cp\u003eBond Length (Å)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eS.No.\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\" colspan=\"2\"\u003e\n \u003cp\u003eDihedral Angle(°)\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.5142\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN10-C1-C2-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e24.3520\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-N10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.4644\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN10-C1-C2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-154.4851\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C23\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.5355\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23-C1-C2-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-101.3893\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-H51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0925\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23-C1-C2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e79.7736\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3609\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH51-C1-C2-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e140.6819\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.4346\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH51-C1-C2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-38.1553\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-H51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e2.1161\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-N10-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-31.6350\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3745\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-N10-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e167.6742\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3870\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23-C1-N10-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e93.4459\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-N9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.4099\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23-C1-N10-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-67.2448\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-N10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3629\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH51-C1-N10-C4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-147.7548\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4-O44\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.2141\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH51-C1-N10-H5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e51.5545\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH5-N10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0101\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n 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align=\"char\"\u003e\n \u003cp\u003e2.9265\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR25\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC14-H17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0827\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD25\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-C2-C6-N12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e4.2127\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC15-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3894\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n 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align=\"char\"\u003e\n \u003cp\u003e-168.1431\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25-H29\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0830\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO44-C4-N9-H7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-5.1109\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC26-C30\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.3909\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n 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align=\"left\"\u003e\n \u003cp\u003eN11-C8-N12-C13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e177.8066\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR53\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC38-Cl46\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.7519\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD53\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eS47-C8-N12-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e177.8026\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR54\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.0823\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD54\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eS47-C8-N12-C13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.7035\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR55\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN48-O49\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.2250\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD55\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N11-C33-C34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e86.5329\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eR56\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN48-O50\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.2244\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD56\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-N11-C33-C35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-90.9830\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eS.No.\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\" colspan=\"2\"\u003e\n \u003cp\u003e\u003cstrong\u003eBond Angle (°)\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD57\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC8-N11-C33-C34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-93.4968\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-N10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e108.6545\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD58\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC8-N11-C33-C35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e88.9874\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-C23\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e112.0209\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD59\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC6-N12-C13-C14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-86.7067\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C1-H51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e107.4367\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD60\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC6-N12-C13-C15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e90.9727\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN10-C1-C23\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e113.1496\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD61\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC8-N12-C13-C14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e92.8481\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN10-C1-H51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e107.763\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD62\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC8-N12-C13-C15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-89.4725\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23-C1-H51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e107.5717\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD63\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN12-C13-C14-C16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e178.4121\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2-C3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.1515\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD64\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN12-C3-C14-H17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.8901\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1-C2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.7349\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD65\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC15-C13-C14-C16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.7929\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3-C2-C6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.1033\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD66\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC15-C13-C14-H17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-179.5094\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C3-N9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.2368\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD67\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN12-C13-C15-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-178.4944\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2-C3-N11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e121.8302\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD68\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN12-C13-C15-H19\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1.8553\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN9-C3-N11\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e117.9306\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD69\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC14-C13-C15-C18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.8548\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eN9-C4-N10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e114.3878\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD70\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC14-C13-C15-H19\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e179.495\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n 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\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC34-C36-C40-C38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.1760\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA75\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC36-C34-H37\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.9796\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD132\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC34-C36-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-179.9032\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA76\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC33-C35-C38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e118.5649\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD133\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH41-C36-C40-C38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e179.9129\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA77\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC33-C35-H39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.6375\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD134\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH41-C36-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.1663\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA78\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC38-C35-H39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.7874\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD135\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC35-C38-C40-C36\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.1482\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA79\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC34-C36-C40\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.6460\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD136\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC35-C38-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e179.9302\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA80\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC34-C36-H41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.8142\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD137\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eCl46-C38-C40-C36\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e179.7864\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA81\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC40-C36-H41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.5393\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eD138\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eCl46-C38-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-0.1351\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA82\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC35-C38-C40\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e121.2044\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA83\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC35-C38-Cl46\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.1657\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA84\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC40-C38-Cl46\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.6298\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA85\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC36-C40-C38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.1996\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA86\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC36-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e120.8322\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA87\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC38-C40-H42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e119.9681\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA88\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30-N48-O49\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e117.6451\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA89\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30-N48-O50\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e117.6616\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eA90\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eO49-N48-O50\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e124.6932\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec9\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.2. \u003csup\u003e1\u003c/sup\u003eH \u0026amp; \u003csup\u003e13\u003c/sup\u003eC NMR Spectra\u003c/h2\u003e\n \u003cp\u003eThe experimental \u003csup\u003e1\u003c/sup\u003eH and \u003csup\u003e13\u003c/sup\u003eC NMR spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. \u003cspan class=\"InternalRef\"\u003e3\u003c/span\u003e\u003cstrong\u003e(a)\u003c/strong\u003e and Fig. \u003cspan class=\"InternalRef\"\u003e4\u003c/span\u003e\u003cstrong\u003e(a)\u003c/strong\u003e respectively. The theoretical \u003csup\u003e1\u003c/sup\u003eH and \u003csup\u003e13\u003c/sup\u003eC NMR spectra of the title compound have been computed at B3LYP/6-311 + + G (d,p) level of theory by using Gaussian 09 program with the standard GIAO approach and shown in Fig. \u003cspan class=\"InternalRef\"\u003e3\u003c/span\u003e\u003cstrong\u003e(b)\u003c/strong\u003e and Fig. \u003cspan class=\"InternalRef\"\u003e4\u003c/span\u003e\u003cstrong\u003e(b)\u003c/strong\u003e respectively.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab3\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 3\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eExperimental and Calculated \u003csup\u003e1\u003c/sup\u003eH and \u003csup\u003e13\u003c/sup\u003eC NMR Spectral Data of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eHydrogen\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eExperimental \u003csup\u003e1\u003c/sup\u003eH NMR\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eCalculated\u003c/p\u003e\n \u003cp\u003e\u003csup\u003e1\u003c/sup\u003eH NMR\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eCarbon\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eExperimental\u003c/p\u003e\n \u003cp\u003e\u003csup\u003e13\u003c/sup\u003eC NMR\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eCalculated\u003c/p\u003e\n \u003cp\u003e\u003csup\u003e13\u003c/sup\u003eC NMR\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e10.14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e5.0769\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e60.97\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e58.9222\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e10.14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e5.5204\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e98.71\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e97.9082\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH17\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.52\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.1369\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e151.07\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e152.6321\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH19\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.31\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.4804\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e179.61\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e156.5777\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH21\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.57\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.7257\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e192.84\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e165.1417\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH22\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.7304\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e196.74\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e191.0795\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH27\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.204\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e141.07\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e149.6316\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH29\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.751\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC14\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e117.88\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e134.4511\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH31\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.5501\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e128.41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e136.6959\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH32\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.20\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8.7312\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC16\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e123.84\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e137.3498\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH37\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.33\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.4219\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC18\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e127.67\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e149.9799\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH39\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.44\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.5947\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC20\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e124.13\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e136.175\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.52\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.8695\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC23\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e168.61\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e160.9521\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH42\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.49\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7.9696\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC24\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e140.85\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e134.6763\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH51\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e5.85\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e5.9922\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC25\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e131.19\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e131.5398\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC26\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e140.47\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e130.4451\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC28\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e133.41\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e131.3469\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC30\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e133.15\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e156.3211\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC33\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e141.45\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e144.365\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC34\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e129.00\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e136.1335\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC35\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e131.12\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e138.2209\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC36\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e129.29\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e138.8522\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e130.70\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e151.1581\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eC40\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e130.38\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e138.7007\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003cp\u003eAs shown in Table \u003cspan class=\"InternalRef\"\u003e3\u003c/span\u003e, the experimental and calculated NMR data is in close agreement with each other.\u003c/p\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec10\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.3. UV-Visible Spectral Investigation\u003c/h2\u003e\n \u003cp\u003eThe experimental UV-Visible spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydro pyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione is shown in Fig. \u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e\u003cstrong\u003e(a).\u003c/strong\u003e\u003c/p\u003e\n \u003cp\u003eThe theoretical UV-Visible spectrum of the title compound has been studied by TD-DFT method using B3LYP/6-311 + + G(d,p) level of theory and shown in Fig. \u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e\u003cstrong\u003e(b).\u003c/strong\u003e\u003c/p\u003e\n \u003cp\u003eThe vertical excitation energies, oscillator strengths (\u003cem\u003ef\u003c/em\u003e) and corresponding absorption wavelengths have been tabulated in Table \u003cspan class=\"InternalRef\"\u003e4\u003c/span\u003e. An intense electronic transition at 306.10 nm with an oscillator strength of ƒ=0.1982 was observed and corresponds to the transition from HOMO-5 to LUMO as shown in \u003cstrong\u003eFig.\u0026nbsp;6\u003c/strong\u003e\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab4\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 4\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eTheoretical absorption wavelengths λ (nm) and excitation energies E (eV) of the title compound using B3LYP/6-311 + + G(d,p) level of theory\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eS.No.\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eExcitation\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eEnergy (eV)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eFrequency (nm)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eλ \u003csub\u003emax\u003c/sub\u003e(nm)\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eH → L\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e2.9937\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e0.0008\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e414.15\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eH -1 → L\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e3.0733\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e0.0442\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e403.43\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e3\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH → L + 1\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.5049\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0001\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e353.75\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e4\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH -2→ L\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.8380\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0021\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e323.04\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e5\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH- 13→ L\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.9031\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0002\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e317.65\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e6\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH -3 → L\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.9451\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0027\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e314.28\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e7\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH -6 → L\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.9769\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0136\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e311.76\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e8\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eH -5→ L\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e4.0505\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e0.1982\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e\u003cstrong\u003e306.10\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e9\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH − 5 → L\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e4.1109\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.1363\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e301.60\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e10\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eH → L + 2\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e4.1332\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e0.0052\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e299.97\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec11\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.4. Infrared Spectral Investigation\u003c/h2\u003e\n \u003cp\u003eThe experimental and theoretical infrared spectra of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione are shown in Fig. \u003cspan class=\"InternalRef\"\u003e7\u003c/span\u003e\u003cstrong\u003e(a)\u003c/strong\u003e and Fig. \u003cspan class=\"InternalRef\"\u003e7\u003c/span\u003e\u003cstrong\u003e(b)\u003c/strong\u003e respectively.\u003c/p\u003e\n \u003cp\u003eThe assignment of the peaks observed in the experimental and theoretical infrared spectrum is given in Table\u0026nbsp;\u003cspan class=\"InternalRef\"\u003e5\u003c/span\u003e.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab5\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 5\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eInfrared Peak Assignments of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8- tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eExperimental Absorption Band (cm\u003csup\u003e− 1\u003c/sup\u003e)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eAssignment\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eCalculated Frequency (cm\u003csup\u003e− 1\u003c/sup\u003e)\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e3390\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-NH Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3633.31\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e2931\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C-H Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3219.43, 3200.64\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1786\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C = O Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1763.41\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1568\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C = C- Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1639.99\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1518\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-NO\u003csub\u003e2\u003c/sub\u003e Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1617.36\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1347\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C-N Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1366.79\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1048\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C = S Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1026.02\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e673\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-C-Cl Stretching\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e738.84\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec12\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.5. Molecular Electrostatic Potential\u003c/h2\u003e\n \u003cp\u003eThe molecular electrostatic potential surface and the contour map of 2D electrostatic potential for the title compound are shown in \u003cstrong\u003eFig.\u0026nbsp;8(a) \u0026amp; Fig.\u0026nbsp;8(b).\u003c/strong\u003e The red colour of the MESP surface shows electron-rich region (partially negative charge) and it is related to nucleophilic reactivity while the blue colour depicting electron deficient region (partially positive charge) is related to electrophilic reactivity. The MEP map ranges from − 6.190e-2 to + 6.190e-2.\u003c/p\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec13\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.6. Global Reactivity Descriptors\u003c/h2\u003e\n \u003cp\u003eA good approach to predict global reactivity trends is to compute reactivity descriptors such as E\u003csub\u003eHOMO\u003c/sub\u003e (E\u003csub\u003eH\u003c/sub\u003e), E\u003csub\u003eLUMO\u003c/sub\u003e (E\u003csub\u003eL\u003c/sub\u003e), energy band gap (E\u003csub\u003eL\u003c/sub\u003e-E\u003csub\u003eH\u003c/sub\u003e), ionization potential (I), electron affinity (A), electronegativity (\u003cem\u003eχ\u003c/em\u003e), chemical potential (\u003cem\u003eµ\u003c/em\u003e), global hardness (\u003cem\u003eη\u003c/em\u003e), global softness (\u003cem\u003eS\u003c/em\u003e), electrophilicity index (\u003cem\u003eω\u003c/em\u003e) and additional electronic charge (∆N\u003csub\u003emax\u003c/sub\u003e). The above reactivity descriptors are listed in Table \u003cspan class=\"InternalRef\"\u003e6\u003c/span\u003e.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab6\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 6\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eCalculated EHOMO (EH), ELUMO (EL), energy band gap (EL-EH), ionization potential (I), electron affinity (A), electronegativity (), global hardness (), chemical potential (), global electrophilicity index (), global softness (S) and additional electronic charge (∆Nmax) in eV for analyzed compound, using B3LYP/6-311 + + G(d,p) level of theory\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" colspan=\"11\"\u003e\n \u003cp\u003eχηµω\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003eE\u003csub\u003eH\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eL\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eE\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eL\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e-E\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eH\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eI\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eA\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eχ\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eη\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eµ\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003e𝜔\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eS\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003e∆N\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003emax\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-6.4360\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e-3.0986\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e3.3375\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e6.4360\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e3.0986\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e4.7673\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e1.6687\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.7673\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e6.8097\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e0.2996\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e2.8568\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003c/div\u003e\n \u003cdiv id=\"Sec14\" class=\"Section3\"\u003e\n \u003ch2\u003e4.2.7. NLO Analysis\u003c/h2\u003e\n \u003cdiv class=\"BlockQuote\"\u003e\n \u003cp\u003eThe dipole moment, polarizability and second-order polarizability or first hyperpolarizability of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione were calculated by using DFT/B3LYP/6-311 + + G(d,p) level of theory and the calculated values are given in Table\u003cspan class=\"InternalRef\"\u003e7\u003c/span\u003e\n \u003c/p\u003e\u003c/div\u003e\n \u003cdiv class=\"gridtable\"\u003e\u0026nbsp;\u003ctable id=\"Tab7\" border=\"1\"\u003e\u003ccaption language=\"En\"\u003e\n \u003cdiv class=\"CaptionNumber\"\u003eTable 7\u003c/div\u003e\n \u003cdiv class=\"CaptionContent\"\u003e\n \u003cp\u003eDipole Moment, Polarizability and First Hyperpolarizability of the Title Compound.\u003c/p\u003e\n \u003c/div\u003e\n \u003c/caption\u003e\u003cthead\u003e\u003ctr\u003e\u003cth align=\"left\" rowspan=\"2\"\u003e\n \u003cp\u003eDipole Moment\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\" rowspan=\"2\"\u003e\n \u003cp\u003eDebye (D)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\" colspan=\"3\"\u003e\n \u003cp\u003ePolarizability\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\" colspan=\"3\"\u003e\n \u003cp\u003eFirst Hyperpolarizability\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003ctr\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eNotation\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003ea.u\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eesu(x10\u003csup\u003e-24\u003c/sup\u003e)\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eNotation\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003ea.u\u003c/p\u003e\n \u003c/th\u003e\u003cth align=\"left\"\u003e\n \u003cp\u003eesu(x10\u003csup\u003e-33\u003c/sup\u003e)\u003c/p\u003e\n \u003c/th\u003e\u003c/tr\u003e\u003c/thead\u003e\u003ctbody\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eµ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003ex\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e2.299\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exx\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e568.044\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e84.184\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exxx\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-4063.770\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-35108.128\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eµ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003ey\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-1.799\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exy\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e40.017\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e5.930\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exxy\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1033.500\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8928.717\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eµ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003ez\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1.364\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyy\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-31.772\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-4.709\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exyy\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1037.740\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8965.347\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eµ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eTot\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3.223\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e9.281\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e1.375\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyyy\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-75.775\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-654.643\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e441.537\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e65.436\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exxz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e247.899\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e2141.674\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eα\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003ezz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e598.412\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e88.685\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyxz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e81.957\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e708.054\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003e|α\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e0\u003c/strong\u003e\u003c/sub\u003e\u003cstrong\u003e|\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e378.228\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e56.053\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyyz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e439.156\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e3794.000\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eΔα\u003c/strong\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e615.562\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e91.226\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003exzz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-639.048\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e-5520.927\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003eyzz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e994.024\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e8587.672\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003ezzz\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e912.671\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e7884.839\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003ctr\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\u0026nbsp;\u003c/td\u003e\u003ctd align=\"left\"\u003e\n \u003cp\u003e\u003cstrong\u003eβ\u003c/strong\u003e\u003csub\u003e\u003cstrong\u003e0\u003c/strong\u003e\u003c/sub\u003e\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e4449.900\u003c/p\u003e\n \u003c/td\u003e\u003ctd align=\"char\"\u003e\n \u003cp\u003e38444.021\u003c/p\u003e\n \u003c/td\u003e\u003c/tr\u003e\u003c/tbody\u003e\u003c/table\u003e\n \u003c/div\u003e\n \u003cdiv class=\"BlockQuote\"\u003e\n \u003cp\u003eThe calculated values of dipole moment, polarizability and first hyperpolarizability for 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione are 3.223 D, 56.053x10\u003csup\u003e-24\u003c/sup\u003e esu and 38444.021x10\u003csup\u003e-33\u003c/sup\u003e esu respectively. The highest and lowest first hyperpolarizabilities of the compound are 8965.347x10\u003csup\u003e-33\u003c/sup\u003e esu and − 35108.128x10\u003csup\u003e-33\u003c/sup\u003e esu in the directions β\u003csub\u003exyy\u003c/sub\u003e and β\u003csub\u003exxx\u003c/sub\u003e respectively.\u003c/p\u003e\n \u003c/div\u003e\n \u003c/div\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec15\" class=\"Section2\"\u003e\n \u003ch2\u003e4.3. ELF and LOL Analysis of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d] pyrimidine-2,5(1H,6H)-dione\u003c/h2\u003e\n \u003cp\u003eThe zones of molecular space are acknowledged by the ELF (electron localization function) and LOL (localized-orbital locator) maps, and their colour shade maps are given in Fig. \u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e\u003cstrong\u003e(a) and\u003c/strong\u003e Fig. \u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e\u003cstrong\u003e(b)\u003c/strong\u003e. This topological surface analysis is based on covalent bonds, where the electron pair is revealed with a significant amount of probability [\u003cspan class=\"CitationRef\"\u003e28\u003c/span\u003e]. LOL's chemical composition corresponds to ELF, because both of them depend on the density of kinetic energy. Due to the presence of electron pairs, ELF is raised and LOL interprets the gradients of localized orbitals that become enflamed when they overlap [\u003cspan class=\"CitationRef\"\u003e29\u003c/span\u003e]. ELF has values between 0.0 and 0.8, which are considered to be relatively comprehensive. They indicate contours containing both, bonding and non-bonding localized electrons. The contours where delocalization of electrons is intended are described by the minimal values (0.5) [\u003cspan class=\"CitationRef\"\u003e30\u003c/span\u003e]. LOL reaches large values (\u0026gt; 0.5) in contours where electron localization dominates the electron density. High localization of electrons is due to the endurance of covalent bond in the contours with comprehensive values. From Fig. \u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e\u003cstrong\u003e(a)\u003c/strong\u003e, high ELF regions are seen around the hydrogen atoms H31 and H27, indicating the presence of highly localized bonding and non-bonding electrons, and the blue regions are seen around the delocalized electron cloud that surrounds the carbon atoms C18 and C38. From Fig. \u003cspan class=\"InternalRef\"\u003e9\u003c/span\u003e\u003cstrong\u003e(b)\u003c/strong\u003e, it is clear that a hydrogen atom's central region is white, indicating that its electron density exceeds the upper limit of the colour scale (0.80 a.u.), and the blue circles surrounding hydrogen atoms (H27 and H31) represent the region of the atoms where electrons are depleted between its inner shell and valence shell. The majority of the covalent region between the carbon and chlorine atoms is shown by the green colour.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec16\" class=\"Section2\"\u003e\n \u003ch2\u003e4.4. Reduced Density Gradient Analysis of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione\u003c/h2\u003e\n \u003cp\u003eFor the purpose of exploring intra- and inter non-bonded interactions in a molecular system, a visual method known as RDG analysis is used to focus on the non-covalent interactions [\u003cspan class=\"CitationRef\"\u003e31\u003c/span\u003e]. Figure \u003cspan class=\"InternalRef\"\u003e10\u003c/span\u003e displays the title molecule’s gradient isosurfaces and scatter graphs. The sign (λ2)ρ is the second eigenvalue of the electron density and it is used to produce an RDG scatter graph between RDG and sign(λ2)ρ, which shows the strength and type of the interactions. The magnitude and sign of sign (λ2)ρ are used to explain the nature of interactions, with sign (λ2)ρ \u0026gt; 0 denoting a repulsive interaction, sign (λ2)ρ \u0026lt; 0 denoting an attractive interaction, and sign (λ2)ρ almost equal to zero denoting a Van der Waals weak interaction.\u003c/p\u003e\n \u003cp\u003eIn the three-color RDG scatter spectrum—red, green and blue, the function of λ2(r) lies between − 0.035 and 0.020 a.u. The red spike in the RDG isosurface represents the steric repulsion found in the centers of aromatic and thiobarbituric rings. The red contour between 0.02 and 0.05 a.u. on the RDG scatter graph clearly shows the higher repulsive exchange contribution. The steric repelling force between the aromatic carbon atoms within the rings is shown in Fig. \u003cspan class=\"InternalRef\"\u003e10\u003c/span\u003e. The strong attraction between N-H…O is shown by the blue spikes which forms intermolecular bonds. Strong hydrogen bonding is indicated by the blue contour in the RDG scatter graph between − 0.035 to -0.025 a.u. In the aromatic ring, the red-green mixed spikes are seen close to the C-Cl interactions. The absence of hydrogen bonding is confirmed by the red-green mixed flaky region between 0.00 and 0.010 a.u., and the C-H bond formation in the aromatic ring is caused by the interaction between hydrogen atoms and the electrons. The interacting regions in the molecular structure are confirmed by the RDG graph results.\u003c/p\u003e\n\u003c/div\u003e\n\u003cdiv id=\"Sec17\" class=\"Section2\"\u003e\n \u003ch2\u003e4.5. Molecular Docking\u003c/h2\u003e\n \u003cp\u003eThe technique of molecular docking was employed for analyzing the potential of Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against the Nucleoside Diphosphate Kinase from \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e (PDB ID: 6XPS). The standard drug and the title compound were docked against the target protein by using Autodock 4.2 software. PyMOL[\u003cspan class=\"CitationRef\"\u003e33\u003c/span\u003e] and Discovery Studio Visualizer (DSV) [\u003cspan class=\"CitationRef\"\u003e34\u003c/span\u003e] were used for visualizing the molecular docking results. The binding energy, inhibition constant, hydrogen bond interactions of Voriconazole and the analyzed compound against \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e (PDB ID : 6XPS) are shown in Table \u003cspan class=\"InternalRef\"\u003e8\u003c/span\u003e.\u003c/p\u003e\n \u003cdiv class=\"gridtable\"\u003e\n \u003cdiv align=\"left\" class=\"colspec\"\u003e\u003cstrong\u003eTable 8.\u0026nbsp;\u003c/strong\u003eMolecular docking results of Voriconazole and 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione \u0026nbsp;against\u0026nbsp;\u003cem\u003eAspergillus Fumigatus\u003c/em\u003e (PDB ID: 6XPS)\u003c/div\u003e\n \u003cdiv align=\"left\" class=\"colspec\"\u003e\u003cbr\u003e\u003cimg 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\"\u003e\u003c/div\u003e\n \u003c/div\u003e\n \u003cp\u003eThe PyMOL interactions involving the ligands and the protein of\u003cem\u003e\u0026nbsp;Aspergillus Fumigatus\u003c/em\u003e (PDB ID: 6XPS) and the DSV diagrams are shown in the following \u003cstrong\u003eFig.11\u003c/strong\u003e.\u0026nbsp;\u003c/p\u003e\n \u003cp\u003eThe investigated compound displays a variety of molecular interactions that increase its binding affinity and stability. The observed binding energy of the considered compound is -11.07 kcal/mol and its inhibition constant is 7.65 nM. It forms two hydrogen bonds; one with the GLY 118 residue of the A chain and other with the ARG 104 residue of the A chain. Molecular docking analysis reveals that the appreciable negative binding energy of the compound makes it a potential candidate against \u003cem\u003eAspergillus fumigatus\u003c/em\u003e as compared to the control drug Voriconazole (Binding energy = -5.19 kcal/mol).\u003c/p\u003e\n \n \n\u003c/div\u003e"},{"header":"Conclusion","content":"\u003cp\u003eThe quantum chemical calculations for the compound 6,8-bis-(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido-[4,5-d]pyrimidine-2,5(1H,6H)-dione were done with the help of DFT/B3LYP/6-311G++(d,p) method. The experimental and theoretical spectral data is in close agreement with each other. Electron distribution and reactive sites on the surface of the title compound were analyzed using MEP, ELF and LOL contour maps. RDG approach indicated the weak attractive interactions, strong attractions and steric repulsions. Molecular docking result indicates that the investigated compound exhibited better binding energy than the standard drug Voriconazole against \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e. These findings support the idea that the compound 6,8-bis-(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahy dropyrimido-[4,5-d]pyrimidine-2,5(1H,6H)-dione is a potential candidate against \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e.\u003c/p\u003e"},{"header":"Declarations","content":"\u003cp\u003e\u003cstrong\u003eAcknowledgement\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe authors convey their profound thanks to the Head, Department of Chemistry, University of Lucknow, Lucknow, for providing the laboratory and computational facilities.\u0026nbsp;\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAuthors contributions: CRediT\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003ePulkit Sharma:\u0026nbsp;\u003c/strong\u003eConceptualization, Writing \u0026nbsp;- original draft, Visualization\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003ePoornima Devi:\u0026nbsp;\u003c/strong\u003eMethodology, Resources\u003cstrong\u003e\u0026nbsp;\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003ePrince Trivedi:\u0026nbsp;\u003c/strong\u003eSoftware, Data curation\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eSoni Shukla:\u0026nbsp;\u003c/strong\u003eInvestigation, Validation\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eMuskan Pandey:\u0026nbsp;\u003c/strong\u003eFormal analysis\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eAbha Bishnoi:\u0026nbsp;\u003c/strong\u003eSupervision, Writing-review and editing\u0026nbsp;\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eFunding\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThis research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.\u003c/p\u003e\n\u003cp\u003e\u003cstrong\u003eDeclaration of Interest\u003c/strong\u003e\u003c/p\u003e\n\u003cp\u003eThe authors declare no conflict of interest.\u0026nbsp;\u003c/p\u003e"},{"header":"References","content":"\u003col\u003e\n\u003cli\u003eDabholkar VV, Ravi DT (2010) J Serb Chem\u003cem\u003e \u003c/em\u003eSoc\u003cem\u003e \u003c/em\u003e75:1033. \u003c/li\u003e\n\u003cli\u003eRajitha G, Ravibabu V, Ramesh G, Rajitha B (2015) Res Chem Intermed 42:1989.\u003c/li\u003e\n\u003cli\u003eKidwai M, Thakur R, Mohan R (2005) Acta Chim Slov 52:88.\u003c/li\u003e\n\u003cli\u003eAL-Majid AM, Barakat A, Al-Najjar HJ, Mabkhot AN, Ghabbour HA, Fun HK (2013) Int J Mol Sci 14: 23762\u003c/li\u003e\n\u003cli\u003eDege N, G\u0026ouml;kce H, Doğan OE, Alpaslan G, Ağar T, Muthu S, Sert Y (2022) Colloids Surf. A: Physicochem. Eng. Asp. 638:128311\u003c/li\u003e\n\u003cli\u003eFatma S, Bishnoi A, Verma AK (2015) J Mol Struct 1095:112. \u003c/li\u003e\n\u003cli\u003eGeskin VM, Lambert C, Br\u0026eacute;das JL (2003) J Am Chem Soc 125:15651.\u003c/li\u003e\n\u003cli\u003ePianalto KM, Alspaugh JA (2016) J Fungi 2:26.\u003c/li\u003e\n\u003cli\u003eJugessur j, Denning D (2016) Available from: https://www.gaffi.org/wp-content/uploads/GAFFI-Leaflet-June-2016-DWD-hidden-crisis.pdf (accessed on 7 May 2025).\u003c/li\u003e\n\u003cli\u003eRokas A (2013) Curr Biol 23:R187.\u003c/li\u003e\n\u003cli\u003eVan de Veerdonk FL, Gresnigt MS, Romani L, et al. (2017) Nature Rev Microbiol 15:661.\u003c/li\u003e\n\u003cli\u003eO\u0026rsquo;gorman CM (2011) Fungal Biol Rev 25:151.\u003c/li\u003e\n\u003cli\u003eSugui JA, Kwon-Chung KJ, Juvvadi PR, et al. (2014) Cold Spring Harb Perspect Med 5:a019786.\u003c/li\u003e\n\u003cli\u003eHasleton PS (1972) J Anat 112:391.\u003c/li\u003e\n\u003cli\u003eHospenthal DR, Kwon-Chung KJ, Bennett JE (1998) Med Mycol 36:165. \u003c/li\u003e\n\u003cli\u003eHoselton SA, Samarasinghe AE, Seydel JM, Schuh JM (2010) Med Mycol 48:1056. \u003c/li\u003e\n\u003cli\u003eDixon DM, Walsh TJ (1992) Biotechnology 249.\u003c/li\u003e\n\u003cli\u003eKwon-Chung KJ, Bennett JE (1992) Lea \u0026amp; Febiger, Philadelphia397.\u003c/li\u003e\n\u003cli\u003ePennington JE (1983) Raven Press, New York.\u003c/li\u003e\n\u003cli\u003eFrisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci VB, Petersson GA, et al (2016) Gaussian 09, Revision A. 1, Gaussian, Wallingford.\u003c/li\u003e\n\u003cli\u003eFrau J, Munoz F, Mitnik DG (2016) Chem Inform 2:2\u003c/li\u003e\n\u003cli\u003eLewars EG (2011) Springer, New York.\u003c/li\u003e\n\u003cli\u003eYoung DC (2001) Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley \u0026amp; Sons, Hoboken, New Jersey, United States.\u003c/li\u003e\n\u003cli\u003eJensen F (1999) Introduction to Computational Chemistry, John Wiley \u0026amp; Sons, Chichester, England.\u003c/li\u003e\n\u003cli\u003eDennington R, Keith T, Millam J (2000-2016) GaussView, Version 6, Semichem Inc. \u003c/li\u003e\n\u003cli\u003eMorris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) J Comput Chem 30:2785.\u003c/li\u003e\n\u003cli\u003eDevi P, Bishnoi A, Singh V, Shukla S, Rai S (2021) Polycycl Aromat Comp 43:131.\u003c/li\u003e\n\u003cli\u003eShukla S, Rawat P, Sharma P, Trivedi P, Ghous F, Bishnoi A (2023) Phys Chem Chem. Phys. 25:27677.\u003c/li\u003e\n\u003cli\u003eGhous F, Shukla S, Singh R, Parveen S, Banerjee M, Bishnoi A (2023) J Mol Struct 1285:135462.\u003c/li\u003e\n\u003cli\u003eViji A, Balachandran V, Babiyana S, Narayana B, Salian VV (2020) J Mol Struct 1215:128244.\u003c/li\u003e\n\u003cli\u003eJayachitra R, Padmavathy M, Kanagavalli A, Thilagavathi G, Elangovan N, Sowrirajan S, Thomas R (2023) 100:100824.\u003c/li\u003e\n\u003cli\u003eDaina A, Michielin O, Zoete V (2017) Sci Rep 7:42717.\u003c/li\u003e\n\u003cli\u003eSchr\u0026ouml;dinger L, DeLano W (2020) PyMOL. Available from: http://www.pymol.org/pymol.\u003c/li\u003e\n\u003cli\u003eBIOVIA, Discovery Studio Visualizer (2021) Dassault System\u0026eacute;s, San Diego, USA. 2021.\u003c/li\u003e\n\u003c/ol\u003e"}],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":true,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"University of Lucknow","isAcceptedByJournal":false,"isAuthorSuppliedPdf":false,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":false,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Density Functional Theory, Molecular Electrostatic Potential, Molecular Docking, Aspergillus Fumigatus, Electron Localization Function, Reduced Density Gradient","lastPublishedDoi":"10.21203/rs.3.rs-6811322/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6811322/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe derivatives of thiobarbituric acids display a wide range of pharmacological activities. In this work, the chemical nature of the compound 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido [4,5-d]pyrimidine-2,5(1H,6H)-dione was determined through the application of computational techniques incorporating density functional theory and molecular docking analysis. From the perspective of quantum chemical calculations, the molecule was found to be relatively stable. The experimental and calculated spectral data is in close agreement with each other. Molecular docking analysis revealed that the compound may act as a potential inhibitor of \u003cem\u003eAspergillus Fumigatus\u003c/em\u003e and it is much better than the standard drug Voriconazole.\u003c/p\u003e","manuscriptTitle":"DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-06-04 06:39:24","doi":"10.21203/rs.3.rs-6811322/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"b80b3ddf-5614-48c7-b19e-29e9560f3917","owner":[],"postedDate":"June 4th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":49458181,"name":"Computational Chemistry"},{"id":49458182,"name":"Organic Chemistry"}],"tags":[],"updatedAt":"2025-06-04T06:39:24+00:00","versionOfRecord":[],"versionCreatedAt":"2025-06-04 06:39:24","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-6811322","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6811322","identity":"rs-6811322","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}