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

…, R Świsłocka, S Wojtulewski, W Lewandowski

Index: Swiderski; Kalinowska; Swislocka; Wojtulewski; Lewandowski Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2013 , vol. 100, p. 41 - 50

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Citation Number: 4

Abstract

The FT-IR, FT-Raman and NMR (1H and 13C) 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, ...