Structural characterization of alkali metal 3-nitrobenzoates

In this paper, the influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 3-nitrobenzoic acid was studied. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 3-nitrobenzoic acid and its alkali metal salts were recorded. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied alkali metal 3-nitrobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3PW91 method using 6-311++G∗∗ and 6-311++G basis sets. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR spectra were obtained at B3PW91/6-311++G level. The calculated parameters were compared to experimental characteristic of studied compounds.