Solid-state Synthesis, electronic Structure Studies, Solvent Interaction through Hydrogen Bonding, and Molecular Docking Studies of 2,2’-((1,2-Phenylenebis(Azaneylylidene))Bis (Methaneylylidene))Diphenol from o-Phenylenediamine and Salicylaldehyde

References

• M. Gümüş, Ş. N. Babacan, Y. Demir, Y. Sert, İ. Koca, and İ. Gülçin, “Discovery of Sulfadrug–Pyrrole Conjugates as Carbonic Anhydrase and Acetylcholinesterase Inhibitors,” Archiv Der Pharmazie 355, no. 1 (2022): 2100242. doi:10.1002/ardp.202100242
   PubMed Web of Science ®Google Scholar
• H. Gökce, N. Öztürk, Y. Sert, A. S. El-Azab, N. A. AlSaif, and A. A. M. Abdel-Aziz, “4-[(1, 3-Dioxoisoindolin-2-yl)Methyl]Benzenesulfonamide: Full Structural and Spectroscopic Characterization and Molecular Docking with Carbonic Anhydrase II,” ChemistrySelect 3, no. 35 (2018): 10113–24. doi:10.1002/slct.201802484
   Web of Science ®Google Scholar
• N. Elangovan, S. Sowrirajan, K. P. Manoj, and A. M. Kumar, “Synthesis, Structural Investigation, Computational Study, Antimicrobial Activity and Molecular Docking Studies of Novel Synthesized (E)-4-((Pyridine-4-Ylmethylene)Amino)-N-(Pyrimidin-2-yl)Benzenesulfonamide from Pyridine-4-Carboxaldehyde and Sulfadiazine,” Journal of Molecular Structure 1241 (2021): 130544. doi:10.1016/j.molstruc.2021.130544
   Web of Science ®Google Scholar
• Y. Sert, M. Gümüş, H. Gökce, İ. Kani, and İ. Koca, “Molecular Docking, Hirshfeld Surface, Structural, Spectroscopic, Electronic, NLO and Thermodynamic Analyses on Novel Hybrid Compounds Containing Pyrazole and Coumarin Cores,” Journal of Molecular Structure 1171 (2018): 850–66. doi:10.1016/j.molstruc.2018.06.069
   Web of Science ®Google Scholar
• N. Elangovan, R. Sangeetha, S. Sowrirajan, S. Sarala, and S. Muthu, “Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-Chlorobenzylidene) Amino),” Analytical Chemistry Letters 12, no. 1 (2022): 58–76. doi:10.1080/22297928.2021.1933588
   Google Scholar
• D. N. Rapolu and M. Kumanan, “R, Synthesis, Characterization and Pharmacological Screening of 2-Methyl-1H-Indole-3-Carboxylicacid [2-(2-Substituted-Phenyl)-4-Oxo-Thiazolidin-3-yl]-Amide Derivatives,” International Journal of Chemical Sciences and Applications 2 (2011): 91–9.
   Google Scholar
• S. Manivel, B. S Gangadharappa, N. Elangovan, R. Thomas, O. A. Abu Ali, and D. I. Saleh, “Schiff Base (Z)-4-((Furan-2-Ylmethylene)Amino) Benzenesulfonamide: Synthesis, Solvent Interactions through Hydrogen Bond, Structural and Spectral Properties, Quantum Chemical Modeling and Biological Studies,” Journal of Molecular Liquids 350 (2022): 118531. doi:10.1016/j.molliq.2022.118531
   Web of Science ®Google Scholar
• P. Vennila, G. Venkatesh, Y. Sixto-López, C. Kamal, S. Kaya, G. Serdaroğlu, and B. Landeros-Rivera, “Synthesis, Spectroscopic Characterization, Molecular Docking Studies and DFT Calculation of Novel Mannich Base 1-((4-Ethylpiperazin-1-yl)(2-Hydroxyphenyl)Methyl)Naphthalen-2-ol,” Journal of Molecular Structure 1246 (2021): 131164. doi:10.1016/j.molstruc.2021.131164
   Web of Science ®Google Scholar
• P. Vennila, J. S. Al-Otaibi, G. Venkatesh, Y. S. Mary, V. Raj, N. Acharjee, and P. Tamilselvi, “Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents,” Polycyclic Aromatic Compounds 0 (2023): 1–23. doi:10.1080/10406638.2023.2172052
   Google Scholar
• G. Raja, G. Venkatesh, J. S. Al-Otaibi, P. Vennila, Y. S. Mary, and Y. Sixto-López, “Synthesis, Characterization, Molecular Docking and Molecular Dynamics Simulations of Benzamide Derivatives as Potential Anti-ovarian Cancer Agents,” Journal of Molecular Structure 1269 (2022): 133785. doi:10.1016/j.molstruc.2022.133785
   Web of Science ®Google Scholar
• R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, Vidya Sankarapandian, and K. Venkateswaran, “Synthesis, Experimental Antimicrobial Activity, Theoretical Vibrational Analysis, Quantum Chemical Modeling and Molecular Docking Studies of (E) -4- (b Enzylideneamino) b Enzenesulfonamide,” Journal of Molecular Structure 1263 (2022): 133187. doi:10.1016/j.molstruc.2022.133187
   Web of Science ®Google Scholar
• T. S. Ganesan, N. Elangovan, V. Vanmathi, S. Sowrirajan, S. Chandrasekar, K. R. S. Murthy, and R. Thomas, “Spectroscopic, Computational(DFT), Quantum Mechanical Studies and Protein-ligand Interaction of Schiff Base 6,6-((1,2-Phenylenebis(Azaneylylidene))Bis(Methaneylylidene))Bis(2-Methoxyphenol) from o-Phenylenediamine and 3-Methoxysalicylaldehyde,” Journal of the Indian Chemical Society 99, no. 10 (2022): 100713. doi:10.1016/j.jics.2022.100713
   Web of Science ®Google Scholar
• A. Kanagavalli, G. Thilagavathi, R. Jayachitra, N. Elangovan, S. Sowrirajan, K. R. S. Murthy, and R. Thomas, “Synthesis, Electronic Structure, UV–Vis, Wave Function, and Molecular Docking Studies of Schiff Base (Z)-N-(Thiazol-2-yl)-4-((Thiophene-2-Ylmethylene)Amino)Benzenesulfonamide,” Polycyclic Aromatic Compounds 0 (2022): 1–19. doi:10.1080/10406638.2022.2150657
   Google Scholar
• J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, S. Sowrirajan, S. Manivel, and Renjith Thomas, “Synthesis, Characterization, Computational, Excited State Properties, Wave Function and Molecular Docking Studies of (E)-1-(Perfluorophenyl)-N-(p-Tolyl) Methanimine,” Journal of the Indian Chemical Society 99, no. 12 (2022): 100785. doi:10.1016/j.jics.2022.100785
   Web of Science ®Google Scholar
• R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, and R. Thomas, “Synthesis, Spectral Analysis, Antibacterial Activity, Quantum Chemical Studies and Supporting Molecular Docking of Schiff Base (E)-4-((4-Bromobenzylidene) Amino)Benzenesulfonamide,” Journal of the Indian Chemical Society 99, no. 5 (2022): 100405. doi:10.1016/j.jics.2022.100405
   Web of Science ®Google Scholar
• M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, et al, Gaussian 09, Revision B.01, Gaussian 09, Revis. B.01 (Wallingford, CT: Gaussian, Inc., 2009), 1–20.
   Google Scholar
• N. Forlemu, P. Watkins, and J. Sloop, “Molecular Docking of Selective Binding Affinity of Sulfonamide Derivatives as Potential Antimalarial Agents Targeting the Glycolytic Enzymes: GAPDH, Aldolase and TPI,” Open Journal of Biophysics 07, no. 01 (2017): 41–57. doi:10.4236/ojbiphy.2017.71004
   Google Scholar
• O. A. A. Ali, N. Elangovan, S. F. Mahmoud, M. S. El-Gendey, H. Elbasheer, S. M. El-Bahy, and R. Thomas, “Synthesis, Characterization, Vibrational Analysis and Computational Studies of a New Schiff Base from Pentafluoro Benzaldehyde and Sulfanilamide,” Journal of Molecular Structure 1265 (2022): 133445. doi:10.1016/j.molstruc.2022.133445
   Web of Science ®Google Scholar
• A. Altun, F. Neese, and G. Bistoni, “Local Energy Decomposition Analysis of Hydrogen-Bonded Dimers within a Domain-based Pair Natural Orbital Coupled Cluster Study,” Beilstein Journal of Organic Chemistry 14 (2018): 919–29. doi:10.3762/bjoc.14.79
   PubMed Web of Science ®Google Scholar
• D. Rajaraman, L. A. Anthony, P. Nethaji, and R. Vallangi, “One-Pot Synthesis, NMR, Quantum Chemical Approach, Molecular Docking Studies, Drug-Likeness and in-Silico ADMET Prediction of Novel 1-(2,3-Dihydrobenzo[b][1,4]Dioxin-6-yl)-2-(Furan-2-yl)-4,5-Diphenyl-1H-Imidazole Derivatives,” Journal of Molecular Structure 1273 (2023): 134314. doi:10.1016/j.molstruc.2022.134314
   PubMed Web of Science ®Google Scholar
• K. Tomita, C. Tsutake, K. Takahashi, and T. Fujii, “Denoising Multi-view Images by Soft Thresholding: A Short-time DFT Approach, Signal,” Signal Processing: Image Communication 105 (2022): 116710. doi:10.1016/j.image.2022.116710
   Web of Science ®Google Scholar
• J. Geethapriya, A. Shanthidevi, M. Arivazhagan, N. Elangovan, and R. Thomas, “Synthesis, Structural, DFT, Quantum Chemical Modeling and Molecular Docking Studies of (E)-4-(((5-Methylfuran-2-yl)Methylene)Amino) Benzenesulfonamide from 5-Methyl-2-Furaldehyde and Sulfanilamide,” Journal of the Indian Chemical Society 99, no. 4 (2022): 100418. doi:10.1016/j.jics.2022.100418
   Web of Science ®Google Scholar
• S. Soltani, P. Magri, M. Rogalski, and M. Kadri, “Charge-transfer Complexes of Hypoglycemic Sulfonamide with π-Acceptors: Experimental and DFT-TDDFT Studies,” Journal of Molecular Structure 1175 (2019): 105–16. doi:10.1016/j.molstruc.2018.07.074
   Web of Science ®Google Scholar
• A. Abozeed, M. Sayed, O. Younis, M. S. Tolba, R. Hassanien, A. M. Kamal El-Dean, S. M. Ibrahim, A. Salah, A. Shakir, R. El-Sayed, et al, “Characterization and Optical Behavior of a New Indole Schiff Base Using Experimental Data and TD-DFT/DMOl3 Computations,” Optical Materials 131 (2022): 112594. doi:10.1016/j.optmat.2022.112594
   Web of Science ®Google Scholar
• T. Sanakarganesan, N. Elangovan, S. Chandrasekar, E. Ganesan, and V. Balachandran, “Inorganica Chimica Acta Synthesis, Hirshfeld Surface Analysis, Computational, Wave Function Properties, Anticancer and Cytotoxicity Activity of di [(p-Chlorobenzyl),” Inorganica Chim Acta 547 (2023): 121361.
   Web of Science ®Google Scholar
• N. Elangovan, R. Thomas, S. Sowrirajan, and A. Irfan, “Synthesis, Spectral and Quantum Mechanical Studies and Molecular Docking Studies of Schiff Base (E)2-Hydroxy-5-(((4-(N-Pyrimidin-2-yl)Sulfamoyl)Phenyl)Imino)Methyl Benzoic Acid from 5-Formyl Salicylic Acid and Sulfadiazine,” Journal of the Indian Chemical Society 98, no. 10 (2021): 100144. doi:10.1016/j.jics.2021.100144
   Web of Science ®Google Scholar
• T. Pooventhiran, N. Al-Zaqri, A. Alsalme, U. Bhattacharyya, and R. Thomas, “Structural Aspects, Conformational Preference and Other Physico-chemical Properties of Artesunate and the Formation of Self-assembly with Graphene Quantum Dots: A First Principle Analysis and Surface Enhancement of Raman Activity Investigation,” Journal of Molecular Liquids 325 (2021): 114810. doi:10.1016/j.molliq.2020.114810
   Web of Science ®Google Scholar
• A. M. John, J. Jose, R. Thomas, K. J. Thomas, and S. P. Balakrishnan, “Spectroscopic and TDDFT Investigation of Highly Selective Fluoride Sensors by Substituted Acyl Hydrazones,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 236 (2020): 118329. doi:10.1016/j.saa.2020.118329
   PubMed Web of Science ®Google Scholar
• W. B. Schneider, G. Bistoni, M. Sparta, M. Saitow, C. Riplinger, A. A. Auer, and F. Neese, “Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework,” Journal of Chemical Theory and Computation 12, no. 10 (2016): 4778–92. doi:10.1021/acs.jctc.6b00523
   PubMed Web of Science ®Google Scholar
• A. Altun, R. Izsák, and G. Bistoni, “Local Energy Decomposition of Coupled-cluster Interaction Energies: Interpretation, Benchmarks, and Comparison with Symmetry-adapted Perturbation Theory,” International Journal of Quantum Chemistry 121, no. 3 (2021): e26339. doi:10.1002/qua.26339
   Web of Science ®Google Scholar
• A. Jaworski, and N. Hedin, “Local Energy Decomposition Analysis and Molecular Properties of Encapsulated Methane in Fullerene (CH4@C60,” Physical Chemistry Chemical Physics : PCCP 23, no. 38 (2021): 21554–67.), . doi:10.1039/d1cp02333k
   PubMed Web of Science ®Google Scholar
• A. Koziorowska, J. Depciuch, K. Kozioł, S. Nowak, and K. Lach, “In Vitro Study of Effects of ELF-EMF on Testicular Tissues of Roe Deer (Capreolus Capreolus) - FTIR and FT-Raman Spectroscopic Investigation,” Animal Reproduction Science 213 (2020): 106258. doi:10.1016/j.anireprosci.2019.106258
   PubMed Web of Science ®Google Scholar
• O. A. Abu Ali, N. Elangovan, S. F. Mahmoud, S. M El Bahy, Z. M El Bahy, and R. Thomas, “Synthesis, Structural Features, Excited State Properties, Flouresence Spectra, and Quantum Chemical Modeling of (E)-2-Hydroxy-5-(((4-Sulfamoylphenyl)Imino) Methyl)Benzoic Acid,” Journal of Molecular Liquids 360 (2022): 119557. doi:10.1016/j.molliq.2022.119557
   Web of Science ®Google Scholar
• M. Kadari, E. H. Belarbi, T. Moumene, S. Bresson, B. Haddad, O. Abbas, and B. Khelifa, “Comparative Study between 1-Propyl-3-Methylimidazolium Bromide and Trimethylene Bis-Methylimidazolium Bromide Ionic Liquids by FTIR/ATR and FT-RAMAN Spectroscopies,” Journal of Molecular Structure 1143 (2017): 91–9. doi:10.1016/j.molstruc.2017.04.076
   Web of Science ®Google Scholar
• N. Elangovan, R. Thomas, and S. Sowrirajan, “Synthesis of Schiff Base (E)-4-((2-Hydroxy-3,5-Diiodobenzylidene)Amino)-N-Thiazole-2-yl)Benzenesulfonamide with Antimicrobial Potential, Structural Features, Experimental Biological Screening and Quantum Mechanical Studies,” Journal of Molecular Structure 1250 (2022): 131762. doi:10.1016/j.molstruc.2021.131762
   Web of Science ®Google Scholar
• M. Arivazhagan, S. Manivel, S. Jeyavijayan, and R. Meenakshi, “Vibrational Spectroscopic (FTIR and FT-Raman), First-order Hyperpolarizablity, HOMO, LUMO, NBO, Mulliken Charge Analyses of 2-Ethylimidazole Based on Hartree–Fock and DFT Calculations,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 134 (2015): 493–501. doi:10.1016/j.saa.2014.06.108
   PubMed Web of Science ®Google Scholar
• K. J. Rajimon, N. Elangovan, A. Amir, and R. Thomas, “Schiff Bases from Chlorine Substituted Anilines and Salicylaldehyde : Synthesis, Characterization, Fluorescence, Thermal Features, Biological Studies and Electronic Structure Investigations,” Journal of Molecular Liquids 370 (2023): 121055. doi:10.1016/j.molliq.2022.121055
   Web of Science ®Google Scholar
• P. W. A. Howe, “Recent Developments in the Use of Fluorine NMR in Synthesis and Characterisation,” Progress in Nuclear Magnetic Resonance Spectroscopy 118-119 (2020): 1–9. doi:10.1016/j.pnmrs.2020.02.002
   PubMed Web of Science ®Google Scholar
• A. Latha, N. Elangovan, K. P. Manoj, V. Maheswari, V. Balachandran, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, and R. Thomas, “Synthesis, Single Crystal (XRD), Spectral Characterization, Computational (DFT), Quantum Chemical Modelling and Anticancer Activity of di(p-Bromobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex,” Journal of the Indian Chemical Society 99, no. 10 (2022): 100714. doi:10.1016/j.jics.2022.100714
   Web of Science ®Google Scholar
• T. J. Boyle, F. A. Fasulo, R. E. Cramer, and J. M. Sears, “Synthesis, 45Sc NMR Characterization, and Interconversion of Structurally Diverse Scandium Chloride Hydrates,” Polyhedron 162 (2019): 111–20. doi:10.1016/j.poly.2019.01.019
   Web of Science ®Google Scholar
• A. S. López, M. P. Ramos, R. Herrero, and J. M. L. Vilariño, “Design, Synthesis and HR – MAS NMR Characterization of Molecular Imprinted Polymers with Emerging Contaminants Templates,” Separation and Purification Technology 257 (2021): 117860. doi:10.1016/j.seppur.2020.117860
   Web of Science ®Google Scholar
• S. Sowrirajan, N. Elangovan, G. Ajithkumar, A. Sirajunnisa, B. R. Venkatraman, M. M. Ibrahim, G. A. M. Mersal, and R. Thomas, “Synthesis, Spectral, Structural Features, Electronic Properties, Biological Activities, Computational, Wave Function Properties, and Molecular Docking Studies of (E)-4-(((Pentafluorophenyl) Methylene) Amino)-N-(pyrimidin2-yl)Benzenesulfonamide,” Journal of Molecular Structure 1265 (2022): 133472. doi:10.1016/j.molstruc.2022.133472
   Web of Science ®Google Scholar
• H. M. Abosadiya, E. H. Anouar, and B. M. Yamin, “Synthesis, X-Ray, Spectroscopic Characterization (FT-IR, NMR, UV–Vis) and Quantum Chemical Calculations of Some Substituted Benzoylthiourea Derivatives,” Journal of Molecular Structure 1194 (2019): 48–56. doi:10.1016/j.molstruc.2019.05.060
   Web of Science ®Google Scholar
• D. Höfer, K. Cseh, M. Hejl, A. Roller, M. A. Jakupec, M. S. Galanski, and B. K. Keppler, “Synthesis, Characterization, Cytotoxic Activity, and 19F NMR Spectroscopic Investigations of (OC-6-33)-Diacetato(Ethane-1,2-Diamine)Bis(3,3,3-Trifluoropropanoato)Platinum(IV) and Its Platinum(II) Counterpart,” Inorganica Chimica Acta 490 (2019): 190–9. doi:10.1016/j.ica.2019.02.017
   Web of Science ®Google Scholar
• F. M. Manhas, A. Fatima, I. Verma, N. Siddiqui, S. Muthu, H. S. AlSalem, S. Savita, M. Singh, and S. Javed, “Quantum Computational, Spectroscopic (FT-IR, NMR and UV–Vis) Profiling, Hirshfeld Surface, Molecular Docking and Dynamics Simulation Studies on Pyridine-2,6-Dicarbonyl Dichloride,” Journal of Molecular Structure 1265 (2022): 133374. doi:10.1016/j.molstruc.2022.133374
   Web of Science ®Google Scholar
• G. Dikmen and İ. Kani, “Synthesis, Spectroscopic Characterization (FT-IR, Raman, UV-VIS, XRD), DFT Studies and DNA Binding Properties of [Ni(C6H5CH2COO)(C12H8N2)2](ClO4)(CH3OH) Compound,” Journal of Molecular Structure 1209 (2020): 127955. doi:10.1016/j.molstruc.2020.127955
   Web of Science ®Google Scholar
• Manjunatha B, Yadav D. Bodke, Sandeep kumar Jain R, Lohith T. N, and Sridhar M. A, “Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies,” Journal of Molecular Structure 1244 (2021): 130933. doi:10.1016/j.molstruc.2021.130933
   Web of Science ®Google Scholar
• N. Elangovan, R. Thomas, S. Sowrirajan, K. P. Manoj, and A. Irfan, “Synthesis, Spectral Characterization, Electronic Structure and Biological Activity Screening of the Schiff Base 4-((4-Hydroxy-3-Methoxy-5-Nitrobenzylidene)Amino)-N-(Pyrimidin-2-yl)Benzene Sulfonamide from 5-Nitrovaniline and Sulphadiazene,” Polycyclic Aromatic Compounds 42 no. 10 (2021): 6818-6835. doi: 10.1080/10406638.2021.1991392.
   Web of Science ®Google Scholar
• N. Kateris, A. S. Jayaraman, and H. Wang, “HOMO-LUMO Gaps of Large Polycyclic Aromatic Hydrocarbons and Their Implication on the Quantum Confinement Behavior of Flame-Formed Carbon Nanoparticles,” Proceedings of the Combustion Institute (2022). doi:10.1016/j.proci.2022.07.168
   Web of Science ®Google Scholar
• M. Buvaneswari, R. Santhakumari, C. Usha, R. Jayasree, and S. Sagadevan, “Synthesis, Growth, Structural, Spectroscopic, Optical, Thermal, DFT, HOMO–LUMO, MEP, NBO Analysis and Thermodynamic Properties of Vanillin Isonicotinic Hydrazide Single Crystal,” Journal of Molecular Structure 1243 (2021): 130856. doi:10.1016/j.molstruc.2021.130856
   Web of Science ®Google Scholar
• Y. Gao, C. Sun, and T. Su, “Design of Highly Stable Thermally Activated Delayed Fluorescence Emitters via the Overlap Degree of HOMO-LUMO Distributions,” Journal of Molecular Structure 1272 (2023): 134213. doi:10.1016/j.molstruc.2022.134213
   Web of Science ®Google Scholar
• Y. Nakakuki, T. Hirose, and K. Matsuda, “Logical Design of Small HOMO–LUMO Gap: Tetrabenzo[f,jk,mn,r]­[7]Helicene as a Small-molecule Near-infrared Emitter,” Organic Letters 24, no. 2 (2022): 648–52. doi:10.1021/acs.orglett.1c04095
   PubMed Web of Science ®Google Scholar
• S. R. Begum, D. J. Rao, K. V. R. Rao, Y. Ramakrishna, N. Elangovan, and R. Thomas, “Quantum Mechanical Studies of 5-Amino-2-(6-(2-Hydroxyethyl)-3-Oxononyl) Cyclohex-2-Enone Isolated from a Marine Algae,” Vietnam Journal of Chemistry 60 (2022): 362–75.
   Google Scholar
• M. Saidj, A. Djafri, R. Rahmani, N. E. H. Belkafouf, N. Boukabcha, A. Djafri, and A. Chouaih, “Molecular Structure, Experimental and Theoretical Vibrational Spectroscopy, (HOMO-LUMO, NBO) Investigation, (RDG, AIM) Analysis, (MEP, NLO) Study and Molecular Docking of Ethyl-2-{[4-Ethyl-5-(Quinolin-8-yloxyMethyl)-4H-1,2,4-Triazol-3-yl] Sulfanyl} Acetat,” Polycyclic Aromatic Compounds (2022): vol no. 32, 1–25. doi:10.1080/10406638.2022.2039238
   Google Scholar
• E. B. Elkaeed, E. U. Mughal, S. Kausar, H. A. Al-Ghulikah, N. Naeem, A. A. Altaf, and A. Sadiq, “Theoretical Vibrational Spectroscopy (FT-IR), PED and DFT Calculations of Chromones and Thiochromones,” Journal of Molecular Structure 1270 (2022): 133972. doi:10.1016/j.molstruc.2022.133972
   Web of Science ®Google Scholar
• R. Hsissou, S. Abbout, F. Benhiba, R. Seghiri, Z. Safi, S. Kaya, S. Briche, G. Serdaroğlu, H. Erramli, A. Elbachiri, et al, “Insight into the Corrosion Inhibition of Novel Macromolecular Epoxy Resin as Highly Efficient Inhibitor for Carbon Steel in Acidic Mediums: Synthesis, Characterization, Electrochemical Techniques,” Journal of Molecular Liquids 337 (2021): 116492. doi:10.1016/j.molliq.2021.116492
   Web of Science ®Google Scholar
• K. Sooryakala, S. Ramalingam, R. Maheswari, and R. Aarthi, “Synthesis Opto-electronic Characterization and NLO Evaluation of 6-Methyl 5-Nitro Uracil Crystal Using XRD, Spectroscopic and Theoretical Tools,” Heliyon 6, no. 10 (2020): e05329. doi:10.1016/j.heliyon.2020.e05329
   PubMed Web of Science ®Google Scholar
• T. Bensafi, D. Hadji, A. Yahiaoui, K. Argoub, A. Hachemaoui, A. Kenane, B. Baroudi, K. Toubal, A. Djafri, and A. M. Benkouider, “Synthesis, Characterization and DFT Calculations of Linear and NLO Properties of Novel (Z)-5-Benzylidene-3-N(4-Methylphenyl)-2-Thioxothiazolidin-4-One,” Journal of Sulfur Chemistry 42, no. 6 (2021): 645–63. doi:10.1080/17415993.2021.1951729
   Web of Science ®Google Scholar
• S. Sowrirajan, N. Elangovan, G. Ajithkumar, and K. P. Manoj, “(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis) Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies,” Polycyclic Aromatic Compounds 0 (2022): 1–16.
   Google Scholar
• T. A. Nibila, T. K. S. Ahamed, P. P. Soufeena, K. Muraleedharan, P. Periyat, and K. K. Aravindakshan, “Synthesis, Structural Characterization, Hirshfeld Surface and DFT Based Reactivity, UV Filter and NLO Studies of Schiff Base Analogue of 4-Aminoantipyrine,” Results in Chemistry 2 (2020): 100062. doi:10.1016/j.rechem.2020.100062
   Google Scholar
• N. Elangovan and S. Sowrirajan, “Synthesis, Single Crystal (XRD), Hirshfeld Surface Analysis, Computational Study (DFT) and Molecular Docking Studies of (E)-4-((2-Hydroxy-3,5-Diiodobenzylidene)Amino)-N-(Pyrimidine)-2-yl) Benzenesulfonamide,” Heliyon 7, no. 8 (2021): e07724. doi:10.1016/j.heliyon.2021.e07724
   PubMed Web of Science ®Google Scholar
• A. Latha, N. Elangovan, K. P. Manoj, M. Keerthi, K. Balasubramani, S. Sowrirajan, S. Chandrasekar, and R. Thomas, “Synthesis, XRD, Spectral, Structural, Quantum Mechanical and Anticancer Studies of di(p-Chlorobenzyl) (Dibromo) (1, 10-Phenanthroline) Tin (IV) Complex,” Journal of the Indian Chemical Society 99, no. 7 (2022): 100540. doi:10.1016/j.jics.2022.100540
   Google Scholar
• S. Silvarajoo, U. M. Osman, K. H. Kamarudin, M. H. Razali, H. M. Yusoff, I. U. H. Bhat, M. Z. H. Rozaini, and Y. Juahir, “Dataset of Theoretical Molecular Electrostatic Potential (MEP), Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) Band Gap and Experimental Cole-Cole Plot of 4-(Ortho-, Meta- and Para-Fluorophenyl)Thiosemicarbazide Isomers,” Data in Brief 32 (2020): 106299. doi:10.1016/j.dib.2020.106299
   PubMed Web of Science ®Google Scholar
• S. S. Sundari, M. Mehala, N. Arunadevi, P. Kanchana, S. S. Alharthi, E. R. Kumar, Y. Al-Douri, and A. F. A. El-Rehim, “Structural and Optical Properties of salicyl-N-Methyl-4-Stilbazolium Tosylate: Thermal, DFT, MEP and Hirshfeld Surface Analysis,” Journal of Molecular Structure 1271 (2023): 134072. doi:10.1016/j.molstruc.2022.134072
   Web of Science ®Google Scholar
• G. Ramesh, and B. V. Reddy, “Investigation of Barrier Potential, Structure (Monomer & Dimer), Chemical Reactivity, NLO, MEP, and NPA Analysis of Pyrrole-2- Carboxaldehyde Using Quantum Chemical Calculations,” Polycyclic Aromatic Compounds 2 (2022): 1–15. doi:10.1080/10406638.2022.2086889
   Web of Science ®Google Scholar
• N. Elangovan, B. Gangadharappa, R. Thomas, and A. Irfan, “Synthesis of a Versatile Schiff Base 4-((2-Hydroxy-3, 5-Diiodobenzylidene) Amino) Benzenesulfonamide from 3, 5-Diiodosalicylaldehyde and Sulfanilamide, Structure, Electronic Properties, Biological Activity Prediction and Experimental Antimicrobial Propert,” Journal of Molecular Structure 1250 (2022): 131700. doi:10.1016/j.molstruc.2021.131700
   Web of Science ®Google Scholar
• G. Thilagavathi, A. Kanagavalli, R. Jayachitra, M. Padmavathy, N. Elangovan, and R. Thomas, “Synthesis, Structural, Computational, Electronic Spectra, Wave Function Properties and Molecular Docking Studies of (Z)-4-(((5-Methylfuran-2-yl)Methylene)Amino)-N-(Thiazol-2-yl)Benzenesulfonamide,” Journal of the Indian Chemical Society 99, no. 12 (2022): 100786. doi:10.1016/j.jics.2022.100786
   Web of Science ®Google Scholar
• C. A. Téllez S, A. C. Costa, M. A. Mondragón, G. B. Ferreira, O. Versiane, J. L. Rangel, G. M. Lima, and A. A. Martin, “Molecular Structure, Natural Bond Analysis, Vibrational and Electronic Spectra, Surface Enhanced Raman Scattering and Mulliken Atomic Charges of the Normal Modes of [Mn(DDTC)2] Complex,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 169 (2016): 95–107. doi:10.1016/j.saa.2016.06.018
   PubMed Web of Science ®Google Scholar
• C. Bhaskar, N. Elangovan, S. Sowrirajan, S. Chandrasekar, O. A. A. Ali, S. F. Mahmoud, and R. Thomas, “Synthesis, XRD, Hirshfeld Surface Analysis, DFT Studies, Cytotoxicity and Anticancer Activity of di (m-Chlorobenzyl)(Dichloro)(4, 7-Diphenyl-1, 10-Phenanthroline) Tin (IV) Complex,” Journal of Molecular Structure 1267 (2022): 133542. doi:10.1016/j.molstruc.2022.133542
   Web of Science ®Google Scholar
• C. A. Téllez Soto, A. C. Costa, J. M. Ramos, O. Versiane, G. F. Ondar, G. B. Ferreira, P. P. Fávero, J. L. Rangel, L. Raniero, G. Bueno Costa, et al, “Surface Enhanced Raman Scattering, Electronic Spectrum and Mulliken Charge Distribution in the Normal Modes of Bis(Diethyldithiocarbamate)Zinc(II) Complex,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 110 (2013): 443–9. doi:10.1016/j.saa.2013.03.039
   PubMed Web of Science ®Google Scholar
• M. Arivazhagan, and R. Kavitha, “Molecular Structure, Vibrational Spectroscopic, NBO, HOMO–LUMO and Mulliken Analysis of 4-Methyl-3-Nitro Benzyl Chloride,” Journal of Molecular Structure 1011 (2012): 111–20. doi:10.1016/j.molstruc.2011.12.006
   Web of Science ®Google Scholar
• C. A. Téllez Soto, A. C. Costa, J. M. Ramos, L. S. Vieira, N. C V. Rost, O. Versiane, J. L. Rangel, M. A. Mondragón, L. Raniero, and A. A. Martin, “Surface Enhanced Raman Scattering, Electronic Spectrum, Natural Bond Orbital, and Mulliken Charge Distribution in the Normal Modes of Diethyldithiocarbamate Copper (II) Complex, [,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 116 (2013): 546–55. doi:10.1016/j.saa.2013.07.083
   PubMed Web of Science ®Google Scholar
• K. N. Chethan Prathap, and N. K. Lokanath, “Three Novel Coumarin-Benzenesulfonylhydrazide Hybrids: Synthesis, Characterization, Crystal Structure, Hirshfeld Surface, DFT and NBO Studies,” Journal of Molecular Structure 1171 (2018): 564–77. doi:10.1016/j.molstruc.2018.06.022
   Web of Science ®Google Scholar
• B. J. Kim, J. W. Park, and S. M. Koo, “Niobium Persulfide Complexes: synthesis and Structural Characterization of [Et4N][NbO(S2)2(Bpy)]·DMF, [PPN][NbO(CS3)(S2)(Bpy)] and [Et4N][NbO(S2C2(CO2Me)2)(S2)(Bpy)]·DMF Complexes,” Polyhedron 20, no. 18 (2001): 2279–84. doi:10.1016/S0277-5387(01)00774-4
   Web of Science ®Google Scholar
• V. Arjunan, R. Santhanam, S. Sakiladevi, M. K. Marchewka, and S. Mohan, “Synthesis and Characterization of an Anticoagulant 4-Hydroxy-1-Thiocoumarin by FTIR, FT-Raman, NMR, DFT, NBO and HOMO–LUMO Analysis,” Journal of Molecular Structure 1037 (2013): 305–16. doi:10.1016/j.molstruc.2013.01.014
   Web of Science ®Google Scholar
• M. Chaabene, F. Zayer, S. Agren, M. Jabli, H. Ghalla, M. H V. Baouab, and R. Ben Chaâbane, “Use of Tetraphenyl (Hydroxyl) Imidazole for Colorimetric Detection of Iodide: Optical Properties, Computational Characterizations, NBO, QTAIM, and NCI-RDG Analyses,” Inorganic Chemistry Communications 144 (2022): 109917. doi:10.1016/j.inoche.2022.109917
   Web of Science ®Google Scholar
• M. Durgun, Ü. Ceylan, ŞP. Yalçın, H. Türkmen, N. Özdemir, and İ. Koyuncu, “Synthesis, Molecular Structure, Spectroscopic Characterization, NBO, NLO and NPA Analysis and in Vitro Cytotoxicity Study of 3-chloro-N-(4-Sulfamoylphenethyl)Propanamide with Experimental and Computational Study,” Journal of Molecular Structure 1114 (2016): 95–107. doi:10.1016/j.molstruc.2016.02.062
   Web of Science ®Google Scholar
• H. Lin, S.-G. Zhu, H.-Z. Li, and X.-H. Peng, “Synthesis, Characterization, AIM and NBO Analysis of HMX/DMI Cocrystal Explosive,” Journal of Molecular Structure 1048 (2013): 339–48. doi:10.1016/j.molstruc.2013.06.013
   Web of Science ®Google Scholar
• D. A. Thadathil, S. Varghese, K. B. Akshaya, R. Thomas, and A. Varghese, “An Insight into Photophysical Investigation of (E)-2-Fluoro-N’-(1-(4-Nitrophenyl)Ethylidene)Benzohydrazide through Solvatochromism Approaches and Computational Studies,” Journal of Fluorescence 29, no. 4 (2019): 1013–27. doi:10.1007/s10895-019-02415-y
   PubMed Web of Science ®Google Scholar
• T. Pooventhiran, Utsab Bhattacharyya, D. Jagadeeswara Rao, Vivek Chandramohan, Prashantha Karunakar, Ahmad Irfan, Y. Sheena Mary, and Renjth Thomas, “Detailed Spectra, Electronic Properties, Qualitative Non-covalent Interaction Analysis, Solvatochromism, Docking and Molecular Dynamics Simulations in Different Solvent Atmosphere of Cenobamate,” Structural Chemistry 31, no. 6 (2020): 2475–85. doi:10.1007/s11224-020-01607-8
   Web of Science ®Google Scholar
• R. Sukanya, D. Aruldhas, I. Hubert Joe, and S. Balachandran, “Spectroscopic and Quantum Chemical Computation on Molecular Structure, AIM, ELF, RDG, NCI, and NLO Activity of 4-VINYL Benzoic Acid: A DFT Approach,” Journal of Molecular Structure 1253 (2022): 132273. doi:10.1016/j.molstruc.2021.132273
   Web of Science ®Google Scholar
• R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, V. Sankarapandian, and R. Thomas, “Synthesis, Spectral, Computational, Wavefunction and Molecular Docking Studies of 4-((Thiophene-2-Ylmethylene)Amino)Benzenesulfonamide from Sulfanilamide and Thiophene-2-Carbalaldehyde,” Journal of the Indian Chemical Society 99, no. 10 (2022): 100718. doi:10.1016/j.jics.2022.100718
   Web of Science ®Google Scholar
• M. J. Pramila, D. A. Dhas, I. H. Joe, S. Balachandran, G. Vinitha, “Structural Insights, Spectral, Flourescence, Z-Scan, C-H…O/N-H…O Hydrogen Bonding and AIM, RDG, ELF, LOL, Fukui Analysis, NLO Activity of N-2(Methoxy Phenyl) Acetamide,” Journal of Molecular Structure 1272 (2023): 134140. doi:10.1016/j.molstruc.2022.134140
   Web of Science ®Google Scholar
• S. Soumya, and I. H. Joe, “A Combined Experimental and Quantum Chemical Study on Molecular Structure, Spectroscopic Properties and Biological Activity of anti-Inflammatory Glucocorticosteroid Drug, Dexamethasone,” Journal of Molecular Structure 1245 (2021): 130999. doi:10.1016/j.molstruc.2021.130999
   Web of Science ®Google Scholar
• C. D. Vincy, J. D. D. Tarika, X. D. D. Dexlin, A. Rathika, and T. J. Beaula, “Exploring the Antibacterial Activity of 1, 2 Diaminoethane Hexanedionic Acid by Spectroscopic, Electronic, ELF, LOL, RDG Analysis and Molecular Docking Studies Using DFT Method,” Journal of Molecular Structure 1247 (2022): 131388. doi:10.1016/j.molstruc.2021.131388
   Web of Science ®Google Scholar
• S. SangeethaMargreat, S. Ramalingam, H. M. Al-Maqtari, J. Jamalis, S. Sebastian, S. Periandy, and S. Xavier, “Synthesis, Spectroscopic, Quantum Computation, Electronic, AIM, Wavefunction (ELF, LOL) and Molecular Docking Investigation on (E)-1-(2,5-Dichlorothiophen-3-yl)-3-(Thiophen-2-yl)-2-Propen-1-One,” Chemical Data Collections 33 (2021): 100701. doi:10.1016/j.cdc.2021.100701
   Google Scholar
• K. Arulaabaranam, S. Muthu, G. Mani, and A. S. Ben Geoffrey, “Speculative Assessment, Molecular Composition, PDOS, Topology Exploration (ELF, LOL, RDG), Ligand-protein Interactions, on 5-Bromo-3-Nitropyridine-2-Carbonitrile,” Heliyon 7, no. 5 (2021): e07061. doi:10.1016/j.heliyon.2021.e07061
   PubMed Web of Science ®Google Scholar
• A. S. Kazachenko, N. Issaoui, A. Sagaama, Y. N. Malyar, O. Al-Dossary, L. G. Bousiakou, A. S. Kazachenko, A. V. Miroshnokova, and Z. Xiang, “Hydrogen Bonds Interactions in Biuret-Water Clusters: FTIR, X-ray Diffraction, AIM, DFT, RDG, ELF, NLO Analysis,” Journal of King Saud University - Science 34, no. 8 (2022): 102350. doi:10.1016/j.jksus.2022.102350
   Web of Science ®Google Scholar
• K. P. Manoj, N. Elangovan, and S. Chandrasekar, “Synthesis, XRD, Hirshfeld Surface Analysis, ESP, HOMO-LUMO, Quantum Chemical Modeling and Anticancer Activity of di(p-Methyl Benzyl)(Dibromo)(1,10-Phenanthroline) Tin(IV) Complex,” Inorganic Chemistry Communications 139 (2022): 109324. doi:10.1016/j.inoche.2022.109324
   Web of Science ®Google Scholar
• N. Muddagoni, M. Dasari, R. Bathula, and S. R. Potlapally, “Tin (IV) Chloride Catalyzed One‐pot Synthesis, Characterization, and Docking Studies of 4‐Aminoquinoline Derivatives as Myt1 Inhibitors,” Journal of Heterocyclic Chemistry 59, no. 8 (2022): 1350–6. doi:10.1002/jhet.4474
   Web of Science ®Google Scholar
• R. A. C. Souza, V. L. Cunha, J. H. de Souza, C. H. G. Martins, E. de F. Franca, M. Pivatto, J. A. Ellena, L. A. Faustino, A. O de T. Patrocinio, V. M. Deflon, et al, “Zinc(II) Complexes Bearing N,N,S Ligands: Synthesis, Crystal Structure, Spectroscopic Analysis, Molecular Docking and Biological Investigations about Its Antifungal Activity,” Journal of Inorganic Biochemistry 237, no. 2022 (2022): 111995. doi:10.1016/j.jinorgbio.2022.111995
   PubMedGoogle Scholar
• H. Kumar, M. Dhameja, S. Kurella, A. Uma, and P. Gupta, “Synthesis, in-Vitro α-Glucosidase Inhibition and Molecular Docking Studies of 1,3,4-Thiadiazole-5,6-Diphenyl-1,2,4-Triazine Hybrids: Potential Leads in the Search of New Antidiabetic Drugs,” Journal of Molecular Structure 1273 (2023): 134339. doi:10.1016/j.molstruc.2022.134339
   Web of Science ®Google Scholar
• M. M. T. N. , S. K. , A. M. Asiri, T. R. Sobahi, and M. Asad, “Green Synthesis of Chromonyl Chalcone and Pyrazoline as Potential Antimicrobial Agents – DFT, Molecular Docking and Antimicrobial Studies,” Journal of Molecular Structure 1271 (2023): 133993. doi:10.1016/j.molstruc.2022.133993
   Web of Science ®Google Scholar
• M. A. Raza, K. Javaid, U. Farwa, A. Javaid, M. Yaseen, J. K. Maurin, A. Budzianowski, B. Iqbal, and S. Ibrahim, “One Pot Efficient Synthesis of 1,3-di(Naphthalen-1-yl)Thiourea; X-ray Structure, Hirshfeld Surface Analysis, Density Functional Theory, Molecular Docking and In-vitro Biological Assessment,” Journal of Molecular Structure 1271 (2023): 133989. doi:10.1016/j.molstruc.2022.133989
   Web of Science ®Google Scholar