Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1237376 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 7 Pages |
Abstract
The vibrational spectra of 2-bromobenzoic acid (2BBA) have been experimentally recorded (FT-IR and FT-Raman) and compared with the harmonic vibrational frequencies calculated at HF and B3LYP level of theories using 6-311+G(d,p) basis set with appropriate scaling factors. The XRD geometrical parameters show satisfactory agreement with the theoretical prediction at Hartree–Fock and B3LYP levels. 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.
Related Topics
Physical Sciences and Engineering
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Authors
J. Swaminathan, M. Ramalingam, H. Saleem, V. Sethuraman, M.T. Noorul Ameen,