摘要
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.
In the present work, the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Nitro-1H- Benzimidazole were investigated. The FT-IR （400~4 000 cm-1） and FT-Raman spectra （100~4 000 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, 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 4 program. The theoretical results showed good agreement with the experimental values.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2018年第6期1963-1969,共7页
Spectroscopy and Spectral Analysis
关键词
光谱学
英文
摘要
FT-IR
FT-Raman
NMR
1-Methyl-6-Nitro-1H-Benzimidazole
B3LYP
