Comparison of molecular structure of alkali metal o-, m- and p-nitrobenzoates

The influence of nitro-substituent in ortho, meta and para positions as well as lithium, sodium, potassium, rubidium and cesium on the electronic system of aromatic ring and the distribution of electronic charge in carboxylic group of the nitrobenzoates were estimated. Optimized geometrical structures were calculated (B3LYP/6-311++G∗∗). To make quantitative evaluation of aromaticity of studied molecules the geometric (AJ, BAC, I6 and HOMA) as well as magnetic (NICS) aromaticity indices were calculated. Electronic charge distribution was also examined by molecular spectroscopic study, which may be the source of quality criterion for aromaticity. Experimental and theoretical FT-IR, FT-Raman and NMR (1H and 13C) spectra of the title compounds were analyzed. The calculated parameters were compared to experimental characteristics of these molecules.