A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates †
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Date
2020-11-13
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Abstract
Three aminomethylbenzoic acid derivatives were theoretically studied at
M062X/6-311++G(d,p) level in a 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.