Comparison of molecular structure of alkali metal ortho substituted benzoates

Abstract

Abstract. 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 in 1 H and 13 C 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.

Effects of neutral and charged substituents on the infrared carbonyl stretching frequencies in phenyl and alkyl benzoates in DMSO

“…Infrared stretching frequency of the carbonyl group, ν CO , has been perhaps the most widely used infrared spectral feature for elucidating interactions within and between molecules. Numerous electronic, steric and solvation effects in a myriad of compounds – ketones, carboxylic acids, esters, metal carbonyl complexes, etc. – have been studied via the carbonyl group stretching frequency.…”