In the present work,the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Nitro-1H-Benzimidazole were investigated.The FT-IR(400~4 000cm^(-1))and FT-Raman spectra(100~4 000cm^(-1))of 1-Methyl-6-N...In the present work,the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Nitro-1H-Benzimidazole were investigated.The FT-IR(400~4 000cm^(-1))and FT-Raman spectra(100~4 000cm^(-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,vibrational 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 using the VEDA 4program.The theoretical results showed good agreement with the experimental values.展开更多
文摘In the present work,the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Nitro-1H-Benzimidazole were investigated.The FT-IR(400~4 000cm^(-1))and FT-Raman spectra(100~4 000cm^(-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,vibrational 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 using the VEDA 4program.The theoretical results showed good agreement with the experimental values.
