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  • Title: Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations.
    Author: Krishnakumar V, Seshadri S, Muthunatasen S.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2007 Nov; 68(3):811-6. PubMed ID: 17475545.
    Abstract:
    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.
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