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Title: Molecular structure and vibrational spectra of 2-chlorobenzoic acid by density functional theory and ab-initio Hartree-Fock calculations
Authors: Sundaraganesan, N
Joshua, B Dominic
Radjakoumar, T
Keywords: FTIR;FT-Raman spectra;ab-initio;DFT;2-chlorobenzoic acid;Vibrational analysis
Issue Date: Apr-2009
Publisher: CSIR
Abstract: The 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.
Page(s): 248-258
ISSN: 0019-5596
Appears in Collections:IJPAP Vol.47(04) [April 2009]

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