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Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole

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An Erratum to this article was published on 23 December 2015

Abstract

The molecular structure, conformational equilibria, vibrational spectra and molecular force field of 1-methyl-2-(2′-pyridyl)benzimidazole have been determined at the HF, MP2 and DFT/(B3LYP, BVP86) levels with 6-31+G(d,p) and TZVP basis sets. The torsional potentials for the rotation around the C1–C2 pivotal bond have been calculated at the B3LYP/6-31+G(d,p) and BVP86/TZVP levels of theory for gaseous and aqueous 1-methyl-2-(2′-pyridyl)benzimidazole. FT-Raman (3500–10 cm−1) and FT-IR (3900–400 cm−1) spectra of solid 1-methyl-2-(2′-pyridyl)benzimidazole have been recorded and interpreted on a base of calculated potential energy distribution. The results of the experimental and theoretical study of vibrational spectra and molecular structure of 1-methyl 2-(2′-pyridyl)benzimidazole are considered in comparison with similar data for 2-(2′-pyridyl)benzimidazole.

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Acknowledgments

This work was partially supported by the RFBR Grant No. 14-03-00929a. J.L. and L.G.G. acknowledge the support from National Science Foundation (NSF) for Interdisciplinary Center for Nanotoxicity (ICN) through CREST Grant HRD-0833178 and NSF-PREM Grant DMR-1205194.

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Authors and Affiliations

  1. Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow, Russia, 119991

    G. M. Kuramshina, O. A. Vakula, N. I. Vakula, A. G. Majouga & V. M. Senyavin

  2. Department of Chemistry, ICNANOTOX, Jackson State University, Jackson, MS, 39217, USA

    Leonid G. Gorb & Jerzy Leszczynski

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  1. G. M. Kuramshina
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  2. O. A. Vakula
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Correspondence to G. M. Kuramshina.

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Kuramshina, G.M., Vakula, O.A., Vakula, N.I. et al. Conformations, vibrational spectra and force field of 1-methyl-2-(2′-pyridyl)benzimidazole: experimental data and density functional theory investigation in comparison with 2-(2′-pyridyl)benzimidazole. Struct Chem 27, 209–219 (2016). https://doi.org/10.1007/s11224-015-0693-6

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  • DOI: https://doi.org/10.1007/s11224-015-0693-6

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