Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations.
The vibrational spectra of 5,6-dimethyl benzimidazole (5,6DBZ) have been computed using the standard B3LYP/6-311G** method and basis set combinations. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.
Krishnakumar
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Department of Physics, Periyar University, Salem, India. vkrishna_kumar@yahoo.com
Seshadri
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Muthunatasen
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D001562:Benzimidazoles / Q000737:chemistry*; D002244:Carbon; D006859:Hydrogen; D008956:Models, Chemical; D009584:Nitrogen; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D001562:Benzimidazoles; C015158:5,6-dimethylbenzimidazole; D002244:Carbon; D006859:Hydrogen; D009584:Nitrogen