Journal of Spectroscopy

Journal of Spectroscopy / 2010 / Article
Special Issue

From Molecule to Tissue: XIII European Conference on the Spectroscopy of Biological Molecules, Palermo, Italy, August 28–September 2, 2009, Part 2 of 2

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Open Access

Volume 24 |Article ID 848967 | 5 pages | https://doi.org/10.3233/SPE-2010-0444

Comparison of molecular structure of alkali metal ortho substituted benzoates

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.

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.

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