A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates †
| dc.contributor.author | Amani Direm | |
| dc.date.accessioned | 2024-03-22T13:42:03Z | |
| dc.date.available | 2024-03-22T13:42:03Z | |
| dc.date.issued | 2020-11-13 | |
| dc.description.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. | |
| dc.identifier.uri | http://dspace.univ-khenchela.dz:4000/handle/123456789/4445 | |
| dc.language.iso | en | |
| dc.title | A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates † | |
| dc.type | Article |
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