Theoretical and experimental study of alkali metal o-amino-, o-halogeno-, o-hydroxy-, o-methoxy- and o-nitrobenzoates

Optimized geometrical structures of ortho substituted benzoates were calculated by B3LYP/6-311++G** method. The calculated parameters are compared with experimental characteristics of these molecules. Data of chemical shifts in 1H and 13C NMR as well as wavenumbers and intensities in IR and Raman spectra of studied benzoate derivatives were analyzed in comparison with benzoic acid and with unsubstituted benzoates. The influence of the substituents in the ortho position towards the carboxylic group as well as alkali metal on molecular structure of benzoates was estimated.