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Spectroscopy
Volume 24 (2010), Issue 3-4, Pages 439-443
http://dx.doi.org/10.3233/SPE-2010-0444

Comparison of molecular structure of alkali metal ortho substituted benzoates

R. Świsłocka

Department of Chemistry, Biatystok Technical University, Zamenhofa 29, 15-435 Biatystok, Poland

Copyright © 2010 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The influence of the amino-, nitro-, methoxy-, hydroxy- and chloro-substituents in the ortho position towards the carboxylic group as well as alkali metal on molecular structure of benzoates was estimated. Optimized geometrical structures were calculated by B3LYP/6-311++G** method. Experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. Data of chemical shifts in 1H and 13C NMR as well as wavenumbers and intensities in IR and Raman spectra of studied benzoate derivatives were analyzed in comparison with benzoic acid and with alkali metal benzoates.