Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole

The FT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole (BNA) molecule have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Optimized geometrical structure, harmonic vibrational frequencies, intensities, reduced mass, force constants and depolarization ratio have been computed by ab initio HF and the B3LYP density functional levels using 6-311++G (d,p) basis set. The observed FT-IR and FT-Raman vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The first-order hyperpolarizability (beta) of the investigated molecule were computed using DFT calculations. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) were calculated and analyzed. The influences of bromine atom, nitrile group and methyl group on the geometry of benzene and its normal modes of vibrations have also been discussed. (C) 2013 Elsevier B.V. All rights reserved.