Molecular structure and vibrational spectra of 2-chlorobenzoic acid by density functional theory and <i>ab-initio</i> Hartree-Fock calculations

Abstract

248-258The structure, harmonic frequencies and vibrational mode assignments for 2-chlorobenzoic acid (2CBA) monomer are calculated using HF and DFT methods employing the 6-311++G(d,p) basis set. The results of the molecular structure and vibrational frequencies obtained on the basis of calculations are presented and critically compared with the experimental IR data recorded in gas phase. The Raman and IR spectral data of 2-chlorobenzoic acid (2CBA) obtained in solid phase have also been included. The normal mode analysis has been carried out for all the modes. Most of the modes have wavenumbers in the expected range. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectrograms