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Proceeding Paper

A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates

by 1,* and 2
1
Laboratory of Structures, Properties and Interatomic Interactions LASPI2A, Department of Matter Sciences, Faculty of Sciences and Technology, Abbes Laghrour University Khenchela, Khenchela 40000, Algeria
2
Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas, Turkey
*
Author to whom correspondence should be addressed.
Presented at the 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020; Available online: https://ecsoc-24.sciforum.net/.
Academic Editors: Julio A. Seijas and M. Pilar Vázquez-Tato
Published: 13 November 2020
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.
Keywords: aminomethylbenzoic acid derivatives; M06-2X Studies; optimized structure; FTIR; 1H-NMR; 13C-NMR; MEP; non-covalent interactions; hydrogen bonds; NLO properties aminomethylbenzoic acid derivatives; M06-2X Studies; optimized structure; FTIR; 1H-NMR; 13C-NMR; MEP; non-covalent interactions; hydrogen bonds; NLO properties
MDPI and ACS Style

Direm, A.; Sayın, K. A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates. Chem. Proc. 2021, 3, 102. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08099

AMA Style

Direm A, Sayın K. A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates. Chemistry Proceedings. 2021; 3(1):102. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08099

Chicago/Turabian Style

Direm, Amani, and Koray Sayın. 2021. "A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates" Chemistry Proceedings 3, no. 1: 102. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08099

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