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

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Atıf İçin Kopyala

OTURAK H., Kinaytürk N. K., ÇIRAK Ç.

SPECTROSCOPY AND SPECTRAL ANALYSIS, cilt.38, sa.6, ss.1963-1969, 2018 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 38 Sayı: 6
• Basım Tarihi: 2018
• Doi Numarası: 10.3964/j.issn.1000-0593(2018)06-1963-07
• Dergi Adı: SPECTROSCOPY AND SPECTRAL ANALYSIS
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.1963-1969
• Erzincan Binali Yıldırım Üniversitesi Adresli: Evet

Özet

In the present work, the experimental and the theoretical spectroscopic properties of 1-Methyl-6-Nitro -1H-Benzimidazole were investigated. The FT-IR (400 similar to 4 000 cm(-1)) and FT-Raman spectra (100 similar to 4 000 cm-1) of 1-Methy1-6-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.