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

doi:10.3964/j.issn.1000-0593(2018)06-1963-07

Abstract
References
Related Citation (15)

Download: PDF (2139 KB)
Export: BibTeX | EndNote (RIS)

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.

Key words：FT-IR；FT-Raman；NMR；1-Methyl-6-Nitro-1H-Benzimidazole；B3LYP

Received: 2016-02-07 Accepted: 2016-08-09

ZTFLH:

O657.3

Corresponding Authors: Halil Oturak E-mail: haliloturak@sdu.edu.tr

Cite this article:

URL:

https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2018)06-1963-07 OR https://www.gpxygpfx.com/EN/Y2018/V38/I06/1963

[1] Mary Y S, Jojo P J, Panicker C Y, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 499.
[2] Sundaraganesan N, Ilakiamani S, Subramani P, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2007, 628.
[3] Shah K, Sumit C, Sushant S K，et al. Medicinal Chemistry Research, 2013, 5077.
[4] Sekerci M, Atalay Y, Yakuphanolu F, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2007，503.
[5] Xavier T S, Rashid N，Joe I H. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011，319.
[6] Asiri A M, Karabacak M, Kurt M，et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011, 444.
[7] Frisch M J, Truks G W, Schlegel H, et al. Gaussian 09 Revision D.01, Gaussian Inc. Wallingford CT., 2009.
[8] Merrick J P，Moran D，Radon L. Journal of Phys. Chem., 2007, 11683.
[9] Dennington R, Keith T，Millam J. Gaussview Version 5, Semichem Inc. Shawnee Mission, KS, 2009.
[10] Jamroz M H. Vibrational Energy Distribution Analysis，VEDA 4, 2006.
[11] Lokaj J, Kettmann V, Solcan T，et al. Acta Crystallographica Section E, 2008，3：671.
[12] Karakaya M, Küreki M, Eskiyurt B, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015，137.
[13] Shurvell H H. Spectra-Structure Correlations in the Mid- and Far-Infrared-Handbook of Vibrational Spectroscopy, John Wiley & Sons, Inc. Publication, 2006.
[14] Karabacak M, Asiri A M, Al-Youbi A O, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014. 144.
[15] Balachandran V, Janaki A，Nataraj A. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014，321.
[16] Shoba D, Periandi S, Boomadevi S, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014，438.
[17] Schrader B. Infrared and Raman Spectroscopy: Methods and Applications, 2008.
[18] Rani A U, Sundaraganesan N, Kurt M, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2010，1523.
[19] Griffiths P R，de Haseth J A. Fourier Transform Infrared Spectrometry, A John Wiley & Sons, Inc. Publication, 2007.
[20] Fedorov S V, Rusakov Y Y，Krivdin L B. Russian Journal of Organic Chemistry, 2014，1：160.