Events The 18th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 18th International Electronic Conference on Synthetic Organic Chemistry

Published date

31 Oct, 2014

Citation

Ibrahim Sen, Akın Azizoglu, Computational and Experimental Study on N-(4-Chlorobenzoyl)-Anthranilic Acid, in Proceedings of The 18th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2014, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-18-e006

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Computational and Experimental Study on N-(4-Chlorobenzoyl)-Anthranilic Acid

Ibrahim Sen ¹

Akın Azizoglu

1. Ibrahim Sen

Abstract

The crystal of N-(4-Choloromobenzoyl)-anthranilic acid has been synthesized and characterized by X-Ray, 1H-NMR, 13C-NMR and IR techniques. Its molecular geometry was also optimized using HF and DFT/B3LYP theories with the 6−31G(d) and 6−31G+(d,p) basis sets and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values.

Keywords

FT-IR

Hartree-Fock method

anthranilic acid

DFT

Manuscript

ecsoc 18 Ibrahim Sen.pdf

Poster

ecsoc18 presentation Ibrahim Sen.pdf

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