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FT-RAMAN AND FT-IR SPECTROSCOPIC STUDY AND VIBRATIONAL ANALYSIS OF BENZIMIDAZOLE.

Abstract

The structure of nonlinear optical crystal benzimidazole is confirmed by powderX-ray diffraction method. The optimization of the structure has been done by densityfunctional theory (DFT) with B3LYP level and 6-311G++(d,p) basis set. The fundamentalvibrational frequencies of benzimidazole (BZE) are calculated using density functionaltheory (DFT) methods at different levels of calculation. The HOMO-LUMO energies havebeen investigated which proposes that the probability of charge transfer to take placeinside the molecule. Mulliken population study on atomic charges was also calculated.

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