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  • Title: FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of p-chlorobenzoic acid.
    Author: Sundaraganesan N, Anand B, Meganathan C, Joshua BD.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2008 Mar; 69(3):871-9. PubMed ID: 17658292.
    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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