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FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis ofp-chlorobenzoic acid

Authors
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
1386-1425
Publisher
Elsevier
Publication Date
Volume
69
Issue
3
Identifiers
DOI: 10.1016/j.saa.2007.05.051
Keywords
  • Ft-Ir And Ft-Raman Spectra: Ab Initio Hf And Dft
  • P-Chlorobenzoic Acid
  • Vibrational Analysis
Disciplines
  • Mathematics
  • Physics

Abstract

Abstract The infrared, the Fourier transform infrared and Fourier transform Raman spectra of p-chlorobenzoic acid ( p-CBA) has been recorded in the region 4000–600 cm −1, 4000–400 cm −1 and 4000–100 cm −1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of p-CBA were obtained by the ab initio HF and DFT (B3LYP) methods with complete relaxation in the potential energy surface using 6-311+G(d,p) basis set. The harmonic-vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

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