Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol

Abstract

FTIR and FT Raman spectra of 2-bromo-4-chloro phenol (BCP) and 2-chloro-4-nitro phenol (CNP) were recorded in the region 4000-400 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, and vibrational wavenumbers were investigated. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using the standard B3LYP/6-31G** method and basis set combination and was scaled using multiple scale factors, which yield good agreement between the observed and calculated wavenumbers. The results of the calculations are applied to simulatetheinfraredand Ramanspectra of thetitlecompounds, which showedexcellent agreement with theobserved spectra. © 2009 John Wiley & Sons, Ltd.