FT-IR and FT-Raman vibrational assignment of 2-bromobenzoic acid with the help of ab initio and DFT calculations.
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.
Swaminathan
J
J
Department of Chemistry, Periyar Maniammai University, Vallam, Thanjavur 613403, India.
Ramalingam
M
M
Saleem
H
H
Sethuraman
V
V
Ameen
M T Noorul
MT
D001565:Benzoates / Q000737:chemistry*; D001970:Bromobenzoates; D019281:Dimerization; D008956:Models, Chemical; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
D001565:Benzoates; D001970:Bromobenzoates; C546557:2-bromobenzoic acid