Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP)‎ Calculations

Abstract EN

The FT-Raman and FT-IR spectra for 1-bromo-2-chlorobenzene (1B2CB) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (B3LYP) method by employing 6-31+G (d, p) and 6-311++G (d, p) basis set with appropriate scale factors.

IR intensities and Raman activities are also calculated by HF and DFT (B3LYP) methods.

Optimized geometries of the molecule have been interpreted and compared with the reported experimental values of some substituted benzene.

The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from HF and DFT.

The scaled vibrational frequencies at B3LYP/6-311++G (d, p) seem to coincide with the experimentally observed values with acceptable deviations.

The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra.

Some of the vibrational frequencies of the benzene are affected upon profusely with the halogen substitutions in comparison to benzene, and these differences are interpreted.