Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3,4-dimethylbenzaldehyde.
The FT-IR and FT-Raman spectra of 3,4-dimethylbenzaldehyde (3,4-DMB) has been recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3,4-DMB were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-311G(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, Tamil Nadu, India. sundaraganesan_n2003@yahoo.co.in
Ilakiamani
S
S
Dominic Joshua
B
B
D000447:Aldehydes; D001547:Benzaldehydes / Q000737:chemistry*; D002244:Carbon; D006859:Hydrogen; D008956:Models, Chemical; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D000447:Aldehydes; D001547:Benzaldehydes; C476925:3,4-dimethylbenzaldehyde; D002244:Carbon; D006859:Hydrogen