Molecular orbital studies of harmonic vibrations of nitrobenzene in the gas phase and solution using semi-empirical, ab initio and density functional theory calculations

Abstract

Semi-empirical PM3 and ab initio calculations were performed at the Hartree–Fock level of theory on nitrobenzene. Several basis sets were used and some calculations were performed within a density functional theory (DFT) using the B3LYP hybrid functional. The theoretically predicted NO2 group harmonic frequencies of nitrobenzene in the gas phase and solutions of low and high polarity using a dielectric continuum model were compared with the corresponding experimental FT-IR data. The results of these theoretical and experimental studies could provide deeper insight into the nature of the local structure of liquid nitrobenzene.