Spectroscopy and Spectral Analysis, Volume. 38, Issue 6, 1963(2018)
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
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.
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Halil Oturak, Neslihan Kaya Knaytürk, ar rak. 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]. Spectroscopy and Spectral Analysis, 2018, 38(6): 1963
Received: Feb. 7, 2016
Accepted: --
Published Online: Jun. 29, 2018
The Author Email: Oturak Halil (haliloturak@sdu.edu.tr)