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A comparative theoretical and spectroscopic study of aminomethylbenzoic acid derivatives as potential NLO candidates
Amani Direm * 1 , Koray Sayın 2
1  Laboratoire des Structures, Propriétés et Interactions Interatomiques LASPI2A, Département des Sciences de la Matière, Faculté des Sciences et de la Technologie, Université ‘’Abbes Laghrour’’, Khenchela 40.000, Algeria
2  Department of Chemistry, Faculty of Science, Cumhuriyet University 58140 Sivas, Turkey

10.3390/ecsoc-24-08099
Abstract:

Three aminomethylbenzoic acid derivatives were theoretically studied at M062X/6-311++G(d,p) level in vacuum, namely 2-ammonio-5-methylcarboxybenzene perchlorate (1), 4-(ammoniomethyl) carboxybenzene nitrate (2) and 4-(ammoniomethyl) carboxybenze perchlorate (3). The compounds’ structures were fully-optimized and compared with the single-crystal x-ray diffraction results, showing a very close agreement with the experimental structural parameters. Their IR, 1H- and 13C-NMR spectra were calculated and examined in detail. Furthermore, the molecular electrostatic potential (MEP) maps of the studied compounds were investigated and the strength of the non-covalent interactions evaluated. In addition to these results, the NLO properties of the three compounds were predicted.

Keywords: Aminomethylbenzoic acid derivatives, M06-2X Studies, optimized structure, IR, 1H-NMR, 13C-NMR, MEP, non-covalent interactions, NLO properties.
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