Theoretical and experimental study of alkali metal o-, m- and p-aminobenzoates in comparison with nitrobenzoates

The influence of position of amino group on the electronic charge distribution in the carboxylic group as well as the effect of alkali metals on molecular structure of the o-, m-, p-aminobenzoates (AB) was estimated. Optimized geometrical structures were calculated at the B3LYP/6-311++G∗∗ level. Theoretical and experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. The calculated parameters were compared with experimental characteristics of these molecules. The chemical shifts from 1H and 13C NMR spectra as well as the wavenumbers and intensities of selected bands from IR and Raman spectra of o-, m- and p-aminobenzoates were analyzed in comparison with the spectra of aminobenzoic acids and alkali metal nitrobenzoates.