Structure, spectroscopic study and DFT calculations of 2,6 bis (tri fluro methyl) benzoic acid

Abstract

The work involves the vibrational spectral analysis of 2.6 bis (tri fluro methyl) benzoic acid using FT-IR and FT-Raman spectroscopy. The computations were performed at DFT level of theory to get the optimized geometry and vibrational wave numbers of the normal modes of the title compound using Gaussian software. The detailed vibrational assignments were proposed on the basis of potential energy distribution. The calculated HOMO and LUMO energies show chemical activity of the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The hyperpolarizability values are also reported. From the MEP plot, the negative electrostatic potential regions are mainly localized over the oxygen atoms and the positive regions are localized over all the hydrogen atoms. Fukui functions are calculated to find the possible sites for electrophilic and nucleophilic attack.