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.
A comparative theoretical and spectroscopic study of aminomethylbenzoic acid derivatives as potential NLO candidates
Published: 13 November 2020 by MDPI in The 24th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: Aminomethylbenzoic acid derivatives, M06-2X Studies, optimized structure, IR, 1H-NMR, 13C-NMR, MEP, non-covalent interactions, NLO properties.