FT-IR, FT-Raman spectra and ab initio DFT vibrational analysis of p-bromophenoxyacetic acid.
The Fourier transform Raman and Fourier transform infrared spectra of p-bromophenoxyacetic acid were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and DFT (B3LYP) method with the 6-31G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental ones. A detailed interpretation of the infrared and Raman spectra of p-bromophenoxyacetic acid is reported on the basis of the calculated potential energy distribution. The theoretical spectrograms for the IR spectrum of the title molecule have been constructed.
Sundaraganesan
N
N
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608 002, India. sundaraganesan_n2003@yahoo.co.in
Meganathan
C
C
Anand
B
B
Lapouge
Christine
C
D000085:Acetates / Q000737:chemistry*; D000143:Acids; D001965:Bromides; D006016:Glycolates / Q000737:chemistry*; D008956:Models, Chemical; D010642:Phenoxyacetates; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D000085:Acetates; D000143:Acids; D001965:Bromides; D006016:Glycolates; D010642:Phenoxyacetates; C519071:p-bromophenoxyacetic acid