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
Halil Oturak1*, Neslihan Kaya Kınaytürk2，Çağrı Çırak3
1. Department of Physics, Süleyman Demirel University, Isparta 32100，Turkey
2. Experimental and Observational Research and Application Centre, Süleyman Demirel University, Isparta 32100, Turkey
3. Department of Physics, Erzincan University, Erzincan 24100, Turkey
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
Halil Oturak1*, Neslihan Kaya Kınaytürk2，Çağrı Çırak3
1. Department of Physics, Süleyman Demirel University, Isparta 32100，Turkey
2. Experimental and Observational Research and Application Centre, Süleyman Demirel University, Isparta 32100, Turkey
3. Department of Physics, Erzincan University, Erzincan 24100, Turkey
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 (400~4 000 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.
Abstract：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.
Halil Oturak, Neslihan Kaya Kınaytürk，Çağrı Çırak. 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[J]. 光谱学与光谱分析, 2018, 38(06): 1963-1969.
Halil Oturak, Neslihan Kaya Kınaytürk，Çağrı Çırak. 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. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(06): 1963-1969.
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