Experimental and Theoretical Spectral (FT-IR ,Raman ,NMR , UV-Vis and NLO) Analysis of a Potential Anti-Tumor Drug :1-Methyl-6-Nitro-1H-Benzimidazole

摘要

In the present work ,the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Ni-tro-1H-Benzimidazole were investigated.The FT-IR (400～4000 cm -1 ) and FT-Raman spectra (100～4000 cm -1 ) of 1-Methyl-6-Nitro-1H-Benzimidazole in the solid phase were recorded.Also ,experimental NMR and UV spectra of titled molecule were measured.To interpret the experimental data ,geometric parameters ,vi-brational frequencies ,NMR ,UV spectra and NLO analysis of the optimized molecule were calculated using ab initio Hartree-Fock (HF) method and density functional theory (B3LYP) method with the 6-31+ +G(d ,p) and 6-311+ +G(d ,p) basis sets.Vibrational bands were assigned based on the potential energy distribution u-sing the VEDA 4 program.The theoretical results showed good agreement with the experimental values.