Molecular geometry, vibrational, NBO, HOMO–LUMO, first order hyper polarizability and electrostatic potential studies on anilinium hydrogen oxalate hemihydrate – an organic crystalline salt

References

• Burke, K. Perspective on Density Functional Theory. J. Chem. Phys. 2012, 136, 150901 DOI: 10.1063/1.4704546.
   PubMed Web of Science ®Google Scholar
• Sherrill, C. D. Frontiers in Electronic Structure Theory. J. Chem. Phys. 2010, 132, 110902. DOI: 10.1063/1.3369628.
   PubMed Web of Science ®Google Scholar
• Casely, J.; Ziller, J. W.; Fang, M.; Furche, F.; Evans, W. J. Facile Bismuth-Oxygen Bond Cleavage, C-H Activation, and Formation of a Monodentate Carbon-Bound Oxyaryl Dianion, (C6H2(t)Bu2-3,5-O-4)²)². J. Am. Chem. Soc. 2011, 133, 5244–5247. DOI: 10.1021/ja201128d.
   PubMed Web of Science ®Google Scholar
• Mary Anjalin, F.; Kanagathara, N.; Marchewka, M. K.; Srinivasan, T. Structural, Spectroscopic and Hirshfeld Surface Analysis of Anilinium Malonate. Asian J. Chem. 2019, 31, 860–872. DOI: 10.14233/ajchem.2019.21839.
   Google Scholar
• Chen, Z. F.; Xiong, R. G.; Zhang, J.; Zuo, J. L.; You, X. Z.; Che, C. M.; Fun, H. K. The First Chiral 2-D Molecular Triangular Grid . J. Chem. Soc. Dalton Trans. 2000, 22, 4010–4012. DOI: 10.1039/b007004l.
   Google Scholar
• Dai, J.; Chen, X. Y. 3-Cyano-N-(2-hydroxybenzyl)Anilinium Nitrate. Acta Cryst. E. 2011, 67, 0287.
   Google Scholar
• Liu, C. M.; Yu, Z.; Xiong, R. G.; Liu, K.; You, X. Z. Crystal Structure and Novel Magnetic Property of a Three-Dimensional Manganese(II)-μ-1,3-Azido System. Inorg. Chem. Commun. 1999, 2, 31–34. DOI: 10.1016/S1387-7003(99)00003-9.
   Web of Science ®Google Scholar
• Xu, R. J.; Fu, D. W.; Dai, J.; Zhang, Y.; Ge, J. Z.; Ye, H. Y. Synthesis, Structure and Dielectric Properties of Two Cr(III)-Tetrazole Complexes Cr2(2-TPY)4(HO)2 and Cr(2-TPY)2(H2O)Cl. Inorg. Chem. Commun. 2011, 14, 1093–1096. DOI: 10.1016/j.inoche.2011.03.061.
   Google Scholar
• Paixa Äo, J. A.; Matos Beja, A.; Ramos Silva, M.; Martin-Gil, J. Two Anilinium Salts: Anilinium Hydrogenphosphite and Anilinium Hydrogenoxalate Hemihydrate. Acta Crystallogr. C: Cryst. Struct. Commun. 2000, 56, 1132–1135. DOI: 10.1107/S0108270100008015.
   PubMedGoogle Scholar
• MaryAnjalin, F.; Kanagathara, N.; Gowri Shankar Rao, R.; Marchewka, M. K.; Pugazhendhi, S. Gaussian 09. Mater.Today. Proc. 2020, 33, 1049–1057.
   Google Scholar
• Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian, Inc., Wallingford CT, 2009.
   Google Scholar
• Weinhold, F.; Glendening, E. D. NBO Version 3.1, TCI; University of Wisconsin: Madison, 1998.
   Google Scholar
• Roy, D.; Keith, T.; Millam, J. Semichem Inc., Shawnee mission KS, Gauss View, Version 5 2009.
   Google Scholar
• Raja, M.; Raj Muhamed, R.; Muthu, S.; Suresh, M. Synthesis, Spectroscopic (FT-IR, FT-Raman, NMR, UV–Visible), NLO, NBO, HOMO-LUMO, Fukui Function and Molecular Docking Study of (E)-1-(5-Bromo-2-Hydroxybenzylidene)Semicarbazide. J. Mol. Struc. 2017, 1141, 284–298. DOI: 10.1016/j.molstruc.2017.03.117.
   Web of Science ®Google Scholar
• Sathyanarayana, D. N. Vibrational Spectroscopy Theory and Applications, 2nd ed. New Age International (P) Limited Publisher: New Delhi, 2004.
   Google Scholar
• Silverstein, R. M.; Bassler, G. C.; Morril, T. C. Spectrophotometric Identification of Organic Compounds. John Wiley and Sons: New York, 1981.
   Google Scholar
• Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Rajakumar, P. R.; Gunasekaran, S.; Anbalagan, G. Structural and Vibrational Spectroscopic Studies on Charge Transfer and Ionic Hydrogen Bonding Interactions of Melaminium Benzoate Dihydrate. Spectrochim. Acta A 2015, 145, 395.
   Google Scholar
• Poiyamozhi, A.; Sundaraganesan, N.; Karabacak, M.; Tanrıverdi, O.; Kurt, M. The Spectroscopic (FTIR, FT-Raman, UV and NMR), First-Order Hyperpolarizability and HOMO–LUMO Analysis of 4-Amino-5-Chloro-2-Methoxybenzoic Acid. J. Mol. Struc. 2012, 1024, 1–12. DOI: 10.1016/j.molstruc.2012.05.008.
   Web of Science ®Google Scholar
• Krishnakumar, V.; Balachandran, V.; Chithambarathanu, T. Density Functional Theory Study of the FTIR Spectra of Phthalimide and N-Bromophthalimide. Spectrochim. Acta A: Mol. Biomol. Spectrosc. 2005, 62, 918–925. DOI: 10.1016/j.saa.2005.02.051.
   PubMed Web of Science ®Google Scholar
• Durig, J. R.; Little, T. S.; Gounev, T. K.; Gardner, J. K., Jr.; Sullivan, J. F. Infrared and Raman Spectra, Conformational Stability, Vibrational Assignment, and ab Initio Calculations of Chloromethyl Isocyanate. J. Mol. Struct. 1996, 375, 83–94. DOI: 10.1016/0022-2860(95)08983-7.
   Web of Science ®Google Scholar
• Yoosefian, M.; Ansarinik, Z.; Etminan, N. Density Functional Theory Computational Study on Solvent Effect, Molecular Conformations, Energies and Intramolecular Hydrogen Bond Strength in Different Possible Nano-Conformers of Acetaminophen. J. Mol. Liq. 2016, 213, 115–121. DOI: 10.1016/j.molliq.2015.10.060.
   Web of Science ®Google Scholar
• Balachandran, V.; Parimala, K. Molecular Structure, Vibrational Spectra, NBO Analysis, First Hyperpolarizability, and HOMO, LUMO Studies of Mesityl Chloride by Density Functional Methods. J. Mol. Struc. 2012, 1007, 136–145. DOI: 10.1016/j.molstruc.2011.10.035.
   Web of Science ®Google Scholar
• El Foujji, L.; El Bourakadi, K.; Mekhzoum, M. E. M.; Essassi, E. M.; Boer, R. T.; Qaiss, A. E. K.; Bouhfid, R. Synthesis, Crystal Structure, Spectroscopic, Thermal Properties and DFT Calculation of a Novel Ethyl 2-(2-(Thiazol-4-yl)-1H-Benzimidazol-1-yl)Acetate. J. Mol. Struc. 2020, 1209, 127939. DOI: 10.1016/j.molstruc.2020.127939.
   Web of Science ®Google Scholar
• Sosa, G. L.; Peruchena, N. M.; Contreras, R. H.; Castro, E. A. Topological and NBO Analysis of Hydrogen Bonding Interactions Involving C–H⋯O Bonds. J. Mol. Struc. (Theochem). 2002, 577, 219–228. DOI: 10.1016/S0166-1280(01)00670-4.
   Web of Science ®Google Scholar
• Subash chandrabose, S.; Akhil R Krishnan.; Saleem, H.; Thanikachalam, V.; Manikandan, G.; Erdogdu, Y. FT-IR, FT-Raman. NMR Spectral Analysis and Theoretical NBO,HOMO-LUMO Analysis of Bis (4-amino-5-mercapto-1,2,4-triazol-3-yl) Ethane by ab initio HF and DFT Methods. J. Mol.Struc. 2010, 981, 59–70.
   Google Scholar
• Krishnan, A. R.; Saleem, H.; Subashchandrabose, S.; Sundaraganesan, N.; Sebastain, S. Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman), UV and NBO Analysis of 2-Chlorobenzonitrile by Density Functional Method. Spectrochim. Acta. A Mol. Biomol. Spectrosc. 2011, 78, 582–589. DOI: 10.1016/j.saa.2010.11.027.
   PubMed Web of Science ®Google Scholar
• Sebastian, S.; Sundaraganesan, N. The Spectroscopic (FT-IR, FT-IR Gas Phase, FT-Raman and UV) and NBO Analysis of 4-Hydroxypiperidine by Density Functional Method. Spectrochim. Acta A: Mol. Biomol. Spectrosc. 2010, 75, 941–952. DOI: 10.1016/j.saa.2009.11.030.
   PubMed Web of Science ®Google Scholar
• Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R. Vibrational and Electronic Investigations, Thermodynamic Parameters, HOMO and LUMO Analysis on Lornoxicam by Density Functional Theory. J. Mol. Struc. 2015, 1100, 116–128. DOI: 10.1016/j.molstruc.2015.07.003.
   Web of Science ®Google Scholar
• Krishna Priya, M.; Revathi, B. K.; Renuka, V.; Sathya, S.; Samuel Asirvatham, P. Molecular Structure, Spectroscopic (FT-IR, FT-Raman, 13C and 1H NMR) Analysis, HOMO-LUMO Energies, Mulliken, MEP and Thermal Properties of New Chalcone Derivative by DFT Calculation. Mater. Today: Proc. 2019, 8, 37–46. DOI: 10.1016/j.matpr.2019.02.078.
   Google Scholar
• Raghi, K. R.; Sherin, D. R.; Saumya, M. J.; Arun, P. S.; Sobha, V. N.; Manojkumar, T. K. Computational Study of Molecular Electrostatic Potential, Docking and Dynamics Simulations of Gallic Acid Derivatives as ABL Inhibitors. Comput. Biol. Chem. 2018, 74, 239–246. DOI: 10.1016/j.compbiolchem.2018.04.001.
   PubMed Web of Science ®Google Scholar
• Karakas, A.; Ceylan, Y.; Karakaya, M.; Taser, M.; Terlemez, B. B.; Eren, N.; Kouari, Y. E.; Lougdali, M.; Arof, A. K.; Sahraoui, B. Theoretical Diagnostics of Second and Third-Order Hyperpolarizabilities of Several Acid Derivatives. Open Chem. 2019, 17, 151–156. DOI: 10.1515/chem-2019-0020.
   Web of Science ®Google Scholar
• Kanagathara, N.; Marchewka, M. K.; Anbalagan, G.; Ben Ahmed, A.; Feki, H. Molecular Structure, Vibrational Spectra and First Order Hyperpolarizability of Anilinium L-tartrate Monohydrate (ALTM). J. Optoelectron Adv. M. 2017, 19, 251.
   Web of Science ®Google Scholar
• Arivazhagan, M.; Subhasini, V. P.; Austine, A. Vibrational Spectroscopic, First-Order Hyperpolarizability and HOMO, LUMO Studies of 4-Chloro-2-(Trifluoromethyl) Aniline Based on DFT Calculations. Spectrochim. Acta A: Mol. Biomol. Spectrosc. 2012, 86, 205–213. DOI: 10.1016/j.saa.2011.10.026.
   PubMed Web of Science ®Google Scholar
• Saraçoğlu, H.; Ekici, O. Spectroscopic Characterization, X-Ray Structure and DFT Studies on 4-[3-(2,5-Dimethylphenyl)-3-Methylcyclobutyl]-N-Methylthiazol-2-Amine. J. Struct. Chem. 2015, 56, 1342–1352. DOI: 10.1134/S002247661507015X.
   Web of Science ®Google Scholar