FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of p-chlorobenzoic acid.
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.
Sundaraganesan
N
N
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_n2003@yahoo.co.in
Anand
B
B
Meganathan
C
C
Joshua
B Dominic
BD
D002723:Chlorobenzoates / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D002723:Chlorobenzoates; C040768:4-chlorobenzoic acid