DFT simulations and vibrational spectra of 4-chloro and 4-bromophenylboronic acid molecules

Abstract

The experimental and theoretical vibrational spectra of 4-chloro- and 4-bromophenylboronic acids (abbreviated as 4Clpba and 4Brpba) were studied. The Fourier transform Raman and Fourier transform infrared (FTIR) spectra of 4Clpba and 4Brpba molecules were recorded in the solid phase. The structural and spectroscopic analyses of the molecules were made by using Hartree-Fock and density functional harmonic calculations. In both 4Clpba and 4Brpba only one form was most stable using B3LYP level with the 6-311++G(d,p) basis set. Selected experimental bands were assigned and characterized on the basis of the scaled theoretical wavenumbers by their total energy distribution (TED). Finally, geometric parameters as well as infrared (IR) and Raman bands were compared with the experimental data of the molecules. Copyright (c) 2008 John Wiley & Sons, Ltd.