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Spectroscopy
Volume 24, Issue 5, Pages 449-459
http://dx.doi.org/10.3233/SPE-2010-0480

The effect of alkali metal ions on the electronic structure of p-anisic acid 1

M. Kalinowska,1 R. Świsłocka,1 E. Regulska,1 and W. Lewandowski1,2

1Department of Chemistry, Białystok Technical University, Białystok, Poland
2Department of Chemistry, Białystok Technical University, Zamenhofa 29, 15-435 Białystok, 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

FT-IR (in solid state and solution), FT-Raman, UV and 1H, 13C NMR spectra of p-methoxybenzoic (p-anisic) acid and lithium, sodium, potassium, rubidium and caesium p-methoxybenzoates (p-anisates) were registered, assigned and analyzed. The structures of anisic acid and Li, Na and K p-anisates were optimised at the B3LYP/6-311++G** level. The IR spectra and NPA, ChelpG and MK atomic charges were calculated. The effect of metal ions on the electronic charge distribution in ligand was discussed.