Comparison of molecular structure of alkali metal ortho substituted benzoates

[摘要] The influence of the amino-, nitro-, methoxy-, hydroxy- and chloro-substituents in the ortho position towards the carboxylic group as well as alkali metal on molecular structure of benzoates was estimated. Optimized geometrical structures were calculated by B3LYP/6-311++G** method. Experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. Data of chemical shifts in1H and13C 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 alkali metal benzoates.

[学科分类] 光谱学