Comparative DFT study on reactivity, acidity and vibrational spectra of halogen substituted phenylacetic acids

Abstract

A detailed first principle study on the three halogenated phenylacetic acid i.e. 2-(2-halophenyl)acetic acid where –halo=fluoro/chloro/bromo has been carried out. The calculated structural properties show close resemblance with the crystallographic data. The reactivity of molecules using various descriptors –local such as fukui functions, local softness and electrophilicity as well as –global i.e. electronegativity, hardness, HOMO-LUMO gap etc. along with acidity of the same are calculated and discussed. The vibrational spectra of chloro-and bromo-substituted molecules are calculated and compared with those obtained with experimental FTIR method while that of fluoro-substituted is predicted theoretically.