Spectroscopic (FT-IR, FT-Raman and 1H and 13C NMR) and theoretical in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels study of benzenesulfonic acid and alkali metal benzenesulfonates.

G Świderski, M Kalinowska, R Świsłocka, S Wojtulewski, W Lewandowski

Department of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 2013 Jan 1

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The FT-IR, FT-Raman and NMR ((1)H and (13)C) spectra of benzenesulfonic acid as well as lithium, sodium, potassium, rubidium and caesium benzenesulfonates were registered, assigned and compared. The molecular structures of ligand and alkali metal salts were discussed. On the basis of quantum mechanical calculations in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels the geometric parameters, infrared spectra, NMR spectra, the magnetic and geometric aromaticity indices for acid and alkali metal benzenesulfonates and benzoates were obtained. The effect of alkali metal ions on the electronic charge distribution of benzenesulfonic acid was studied and compared with the alkali metal benzoates and benzoic acid. Copyright © 2012 Elsevier B.V. All rights reserved.

Citation

G Świderski, M Kalinowska, R Świsłocka, S Wojtulewski, W Lewandowski. Spectroscopic (FT-IR, FT-Raman and 1H and 13C NMR) and theoretical in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels study of benzenesulfonic acid and alkali metal benzenesulfonates. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy. 2013 Jan 1;100:41-50