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Spectroscopy
Volume 24 (2010), Issue 3-4, Pages 433-437
http://dx.doi.org/10.3233/SPE-2010-0443

Molecular structure of calcium, magnesium, strontium and barium m-nitrobenzoates

Mariola Samsonowicz

Department of Chemistry, Bialystok Technical University, Zamenhofa 29, 15-435 Bialystok, 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 effect of calcium, magnesium, strontium and barium ions on the electronic structure of m-nitrobenzoates was studied. The FT-IR spectra of m-nitrobenzoic acid and its salts were registered, assigned and analyzed. Characteristic shifts and changes in intensities of bands along the metal series were observed. The structures of m-nitrobenzoic acid and its calcium, magnesium, strontium and barium salts were optimized at the B3LYP/LANL2DZ level. Geometric aromaticity indices, atomic charges, dipole moments and energies were also calculated.