Molecular Spectroscopy and Biophysics Lab
D N College, Meerut-250002 U.P. (INDIA)

The Fourier transform infrared (FT-IR) and FT-Raman spectra of 6-bromo-2-methylquinoline (6B2MQ) have been recorded in the range 4000-400 and 3500-100 cm-1, respectively. The experimental vibrational frequency was compared with the wavenumbers obtained theoretically by ab initio HF and DFT/B3LYP gradient calculations employing the standard 6-31+G (d, p) and high level 6-311++G (d, p) basis sets for optimised geometry of the compound. The complete vibrational assignment and analysis of the fundamental modes of the compounds were carried out using the experimental FT-IR and FT-Raman data, and quantum mechanical studies. The geometry and normal modes of vibration obtained from the HF and DFT methods are in good agreement with the experimental data.