Synthesis, Quantum Mechanical Studies, Physicochemical Properties and Molecular Docking Studies of Schiff Base N-N-(1,2-Phenylene)Bis(1-(4-Bromophenyl)Methanimine) from o- Phenylenediamine and 4-Bromobenzaldehyde

Reference

• K. Brodowska, and E. Łodyga-Chruścińska, “Schiff bases - Interesting Range of Applications in Various Fields of Science,” Chemik 68 (2014): 129–34. doi:10.34256/ioriip1982
   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. P. Patel, S. P. Prajapati, and P. S. Patel, “Gravimetric Determination of the Cu (II) with Schiff Bases Derived from Sulfa Drugs and 2-Hydroxy, 1-Napthaldehyde/Benzoyl Acetone, Res,” J. Pharm. Biol. Chem. Sci 3 (2012): 1–9.
   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. doi:10.1002/vjch.202100159
   Google Scholar
• K. Krishnankutty, M. B. Ummathur, and P. Sayudevi, “Metal Complexes of Schiff Bases Derived from Dicinnamoylmethane and Aromatic Amines,” J. Argentine Chem. Soc 96 1 (2008): 13–21.
   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
• S. N. Pandeya, D. Sriram, G. Nath, and E. De Clercq, “Synthesis and Antimicrobial Activity of Schiff and Mannich Bases of Isatin and Its Derivatives with Pyrimidine,” Farmaco (Societa Chimica Italiana : 1989) 54, no. 9 (1999): 624–8. doi:10.1016/S0014-827X(99)00075-0
   PubMedGoogle Scholar
• M. M. H. Khalil, E. H. Ismail, G. G. Mohamed, E. M. Zayed, and A. Badr, “Synthesis and Characterization of a Novel Schiff Base Metal Complexes and Their Application in Determination of Iron in Different Types of Natural Water,” Open Journal of Inorganic Chemistry 02, no. 02 (2012): 13–21. doi:10.4236/ojic.2012.22003
   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
• 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
• 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. 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, Gaussian, Inc., Wallingford CT., 2009. 1–20. citeulike-article-id:9096580.
   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
• 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
• M. H. Geesi, Y. Riadi, A. Kaiba, E. O. Ibnouf, E. H. Anouar, O. Dehbi, S. Lazar, and P. Guionneau, “Synthesis, Antimicrobial Evaluation, Crystal Structure, Hirschfeld Surface Analysis and Docking Studies of 4-[2-(1-Methyl-1H-Imidazol-2-Ylsulfanyl)-Acetylamino]-Benzenesulfonic Acid,” Journal of Molecular Structure. 1265 (2022): 133425. doi:10.1016/j.molstruc.2022.133425
   Web of Science ®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
• U. D. Izuchukwu, F. C. Asogwa, H. Louis, E. F. Uchenna, T. E. Gber, U. M. Chinasa, N. J. Chinedum, B. O. Eze, A. S. Adeyinka, and O. U. Chris, “Synthesis, Vibrational Analysis, Molecular Property Investigation, and Molecular Docking of New Benzenesulphonamide-Based Carboxamide Derivatives against Plasmodium falciparum,” Journal of Molecular Structure. 1269 (2022): 133796. doi:10.1016/j.molstruc.2022.133796
   Web of Science ®Google Scholar
• A. P. Singh Raman, P. Jain, A. Kumar, J. Tomar, N. Kaushik, E. H. Choi, N. K. Kaushik, L. Negadi, and P. Singh, “Investigate Oxoazolidine-2,4-Dione Based Eutectic Mixture via DFT Calculations and SAR,” Journal of the Indian Chemical Society. 99, no. 8 (2022): 100570. doi:10.1016/j.jics.2022.100570
   Web of Science ®Google Scholar
• O. A. A. Ali, N. Elangovan, S. F. Mahmoud, M. S. El-Gendey, H. Z. E. 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
• T. Sanakarganesan, N. Elangovan, S. Chandrasekar, E. Ganesan, and V. Balachandran, Synthesis, Hirshfeld surface analysis, computational, wave function properties, anticancer and cytotoxicity activity of di[(p-chlorobenzyl) (dibromo)] (4,7-dimethyl-1,10-phenanthroline)tin (IV) complex, Inorganica Chim. Acta 547 (2023): 121361. doi:10.1016/j.ica.2022.121361
   Google Scholar
• A. Fatima, G. Khanum, D. D. Agrawal, S. K. Srivastava, R. J. Butcher, S. Muthu, M. Ahmad, K. Althubeiti, N. Siddiqui, and S. Javed, “Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ),” Polycyclic Aromatic Compounds 2 (2022): 1–29. doi:10.1080/10406638.2022.2089174
   Web of Science ®Google Scholar
• X. Meng, and R. Yang, “How Formaldehyde Affects the Thermo-Oxidative and Photo-Oxidative Mechanism of Polypropylene: A DFT/TD-DFT Study,” Polymer Degradation and Stability. 205 (2022): 110131. doi:10.1016/j.polymdegradstab.2022.110131
   Web of Science ®Google Scholar
• S. Jeyavijayan, “Spectroscopic (FTIR, FT-Raman), Molecular Electrostatic Potential, NBO and HOMO–LUMO Analysis of P-Bromobenzene Sulfonyl Chloride Based on DFT Calculations,” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 (2015): 890–9. doi:10.1016/j.saa.2014.09.110
   PubMed Web of Science ®Google Scholar
• R. Muthukumar, M. Karnan, N. Elangovan, M. Karunanidhi, V. Sankarapandian, and K. Venkateswaran, “Synthesis, Experimental Antimicrobial Activity, Theoretical Vibrational Analysis, Quantum Chemical Modeling and Molecular Docking Studies of (E)-4-(Benzylideneamino)Benzenesulfonamide,” Journal of Molecular Structure. 1263 (2022): 133187. doi:10.1016/j.molstruc.2022.133187
   Web of Science ®Google Scholar
• R. M. Alves, F. S. Rodembusch, C. Habis, and E. C. Moreira, “FT-Raman and FTIR Spectra of Photoactive Aminobenzazole Derivatives in the Solid State: A Combined Experimental and Theoretical Study,” Materials Chemistry and Physics. 148, no. 3 (2014): 833–40. doi:10.1016/j.matchemphys.2014.08.058
   Web of Science ®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
• M. J. Alam, and S. Ahmad, “FTIR, FT-Raman, UV–Visible Spectra and Quantum Chemical Calculations of Allantoin Molecule and Its Hydrogen Bonded Dimers,” Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136 (2015): 961–78. doi:10.1016/j.saa.2014.09.119
   PubMed Web of Science ®Google Scholar
• S. Sethuvasan, P. Sugumar, M. N. Ponnuswamy, and S. Ponnuswamy, “Synthesis, Spectral Characterization, Solution and Solid-State Conformations of N-Nitroso-2,7-Diaryl-1,4-Diazepan-5-Ones by NMR and XRD Studies,” Journal of Molecular Structure. 1223 (2021): 129002. doi:10.1016/j.molstruc.2020.129002
   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
• N. Uludag, and G. Serdaroğlu, “An Efficient Studies on C-2 Cyanomethylation of the Indole Synthesis: The Electronic and Spectroscopic Characterization (FT-IR, NMR, UV-Vis), Antioxidant Activity, and Theoretical Calculations,” Journal of Molecular Structure. 1247 (2022): 131416. doi:10.1016/j.molstruc.2021.131416
   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
• 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
• S. Slassi, M. Aarjane, and A. Amine, “Synthesis, Spectroscopic Characterization (FT-IR, NMR, UV-Vis), DFT Study, Antibacterial and Antioxidant in Vitro Investigations of 4,6-Bis((E)-1-((3-(1H-Imidazol-1-yl)Propyl)Imino)Ethyl)Benzene-1,3-Diol,” Journal of Molecular Structure. 1255 (2022): 132457. doi:10.1016/j.molstruc.2022.132457
   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
• B Manjunatha, Yadav D. Bodke, R Sandeep kumar Jain, T. N Lohith, and M. A Sridhar, L.T. N, S.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,” Polycycl. Aromat. Compd 0 (2021): 1–18. doi:10.1080/10406638.2021.1991392
   Google Scholar
• A. Kumer, and M. W. Khan, “Synthesis, Characterization, Antimicrobial Activity and Computational Exploration of Ortho Toludinium Carboxylate Ionic Liquids,” Journal of Molecular Structure. 1245 (2021): 131087. doi:10.1016/j.molstruc.2021.131087
   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
• N. L. John, S. Abraham, J. George, P. Karuppasamy, M. Senthilpandian, P. Ramasamy, and G. Vinitha, “Synthesis, Structure, NBO, Hirshfeld Surface, NMR, HOMO-LUMO, UV, Photoluminescence, z Scan, Vibrational and Thermal Analysis of Piperazinedi-Ium Tetrakis (μ2‑Chloro)-Diaqua-Dichloro-di-Cadmium Single Crystal,” Journal of Molecular Structure. 1258 (2022): 132685. doi:10.1016/j.molstruc.2022.132685
   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
• K. Karrouchi, S. A. Brandán, Y. Sert, H. El-Marzouqi, S. Radi, M. Ferbinteanu, M. El, A. Faouzi, Y. Garcia, and M. Ansar, “Synthesis, X-Ray Structure, Vibrational Spectroscopy, DFT, Biological Evaluation and Molecular Docking Studies of (E)-N’-(4-(Dimethylamino)Benzylidene)-5-Methyl-1H-Pyrazole-3-Carbohydrazide,” Journal of Molecular Structure. 1219 (2020): 128541. doi:10.1016/j.molstruc.2020.128541
   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
• A. Dwivedi, and A. Kumar, “Molecular Docking and Comparative Vibrational Spectroscopic Analysis, HOMO-LUMO, Polarizabilities, and Hyperpolarizabilities of N-(4-Bromophenyl)-4-Nitrobenzamide by Different DFT (B3LYP, B3PW91, and MPW1PW91) Methods,” Polycyclic Aromatic Compounds 41, no. 2 (2021): 387–99. doi:10.1080/10406638.2019.1591466
   Web of Science ®Google Scholar
• M. A. A. H. Allah, A. A. Balakit, H. I. Salman, A. A. Abdulridha, and Y. Sert, “New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H2SO4, High Efficiency at Low Concentration: Experimental and Theoretical Studies,” Journal of Adhesion Science and Technology. 37, no. 3 (2023): 525–47. doi:10.1080/01694243.2022.2034588
   Web of Science ®Google Scholar
• S. Gauthier, A. Porter, S. Achelle, T. Roisnel, V. Dorcet, A. Barsella, N. Le Poul, P. Guevara Level, D. Jacquemin, and F. Robin-Le Guen, “Mono- and Diplatinum Polyynediyl Complexes as Potential Push–Pull Chromophores: Synthesis, Characterization, TD-DFT Modeling, and Photophysical and NLO Properties,” Organometallics 37, no. 14 (2018): 2232–44. doi:10.1021/acs.organomet.8b00223
   Web of Science ®Google Scholar
• A. Fatima, A. Ali, S. Shabbir, M. Khan, M. Mehkoom, S. M. Afzal, M. Ahmad, K. Althubeiti, N. Siddiqui, M. Singh, et al, “Synthesis, Crystal Structure, Characterization, Hirshfeld Analysis, Molecular Docking and DFT Calculations of 5-Phenylamino-Isophthalic Acid: A Good NLO Material,” Journal of Molecular Structure. 1261 (2022): 132791. doi:10.1016/j.molstruc.2022.132791
   Web of Science ®Google Scholar
• A. A. Balakit, S. Q. Makki, Y. Sert, F. Ucun, M. B. Alshammari, P. Thordarson, and G. A. El-Hiti, “Synthesis, Spectrophotometric and DFT Studies of New Triazole Schiff Bases as Selective Naked-Eye Sensors for Acetate Anion,” Supramolecular Chemistry. 32, no. 10 (2020): 519–26. doi:10.1080/10610278.2020.1808217
   Web of Science ®Google Scholar
• G. Vadivelan, V. Murugesan, M. Saravanabhavan, and M. Sekar, “Synthesis, Spectral, Structural and Thermal Characterization of NLO Active Crystal: 2-Hydroxyethylammonium-4-Nitrobenzoate,” Optik (Stuttg ). 140 (2017): 571–8. doi:10.1016/j.ijleo.2017.04.053
   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
• 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 (2022): 1–15. doi:10.1080/10406638.2022.2086889
   Web of Science ®Google Scholar
• A. A. Abdulridha, M. A. Albo Hay Allah, S. Q. Makki, Y. Sert, H. E. Salman, and A. A. Balakit, “Corrosion Inhibition of Carbon Steel in 1 M H2SO4 Using New Azo Schiff Compound: Electrochemical, Gravimetric, Adsorption, Surface and DFT Studies,” Journal of Molecular Liquids. 315 (2020): 113690. doi:10.1016/j.molliq.2020.113690
   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
• 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
• B. Ghosh, N. Roy, D. Roy, S. Mandal, S. Ali, P. Bomzan, K. Roy, and M. Nath Roy, “An Extensive Investigation on Supramolecular Assembly of a Drug (MEP) with βCD for Innovative Applications,” Journal of Molecular Liquids. 344 (2021): 117977. doi:10.1016/j.molliq.2021.117977
   Web of Science ®Google Scholar
• M. Vennila, R. Rathikha, S. Muthu, A. Jeelani, and A. Irfan, “Theoretical Structural Analysis (FT-IR, FT-R), Solvent Effect on Electronic Parameters NLO, FMO, NBO, MEP, UV (IEFPCM Model), Fukui Function Evaluation with Pharmacological Analysis on Methyl Nicotinate,” Computational and Theoretical Chemistry. 1217 (2022): 113890. doi:10.1016/j.comptc.2022.113890
   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
• 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
• 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
• 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
• M. Aarjane, S. Slassi, A. Ghaleb, and A. Amine, “Synthesis, Spectroscopic Characterization (FT-IR, NMR) and DFT Computational Studies of New Isoxazoline Derived from Acridone,” Journal of Molecular Structure. 1231 (2021): 129921. doi:10.1016/j.molstruc.2021.129921
   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
• Mahalakshmi P, Vidyavathy Balraj, G. Vinitha, and Ragavendran V, “Synthesis, Structural-Spectral Characterization and Theoretical Studies of Pyridinium-4-Carbohydrazide 2,4,6-Trinitrophenolate,” Journal of Molecular Structure. 1262 (2022): 132779. doi:10.1016/j.molstruc.2022.132779
   Web of Science ®Google Scholar
• H. Kargar, M. Fallah-Mehrjardi, R. Behjatmanesh-Ardakani, K. S. Munawar, M. Ashfaq, and M. N. Tahir, “Diverse Coordination of Isoniazid Hydrazone Schiff Base Ligand towards Iron(III): Synthesis, Characterization, SC-XRD, HSA, QTAIM, MEP, NCI, NBO and DFT Study,” Journal of Molecular Structure. 1250 (2022): 131691. doi:10.1016/j.molstruc.2021.131691
   Web of Science ®Google Scholar
• H. Kargar, M. Fallah-Mehrjardi, R. Behjatmanesh-Ardakani, and K. S. Munawar, “Synthesis, Spectra (FT-IR, NMR) Investigations, DFT, FMO, MEP, NBO Analysis and Catalytic Activity of MoO2(VI) Complex with ONO Tridentate Hydrazone Schiff Base Ligand,” Journal of Molecular Structure. 1245 (2021): 131259. doi:10.1016/j.molstruc.2021.131259
   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
• C. Douvris, C. Lampropoulos, D. Matatov, D. J. Wink, A. E. Kuznetsov, and D. Bussan, “Synthesis and Structural Characterization of the First Stable Cycloheptatrienyl Metal Complexes Bearing a CF3 Moiety. DFT Investigations of Structures, Energetics, NBO Charges, and Frontier MOs of W-CF3 and Mo-CF3 with η7-C7H7 and η5-C5H5,” Polyhedron 221 (2022): 115875. doi:10.1016/j.poly.2022.115875
   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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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. 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,” Polycycl. Aromat. Compd 0 (2022): 1–16. doi:10.1080/10406638.2021.2006245
   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
• R. Kerkour, N. Chafai, O. Moumeni, and S. Chafaa, “Novel α-Aminophosphonate Derivates Synthesis, Theoretical Calculation, Molecular Docking, and in Silico Prediction of Potential Inhibition of SARS-CoV-2,” Journal of Molecular Structure 1272 (2023): 134196. doi:10.1016/j.molstruc.2022.134196
   PubMed 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
• 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