Structural Chemistry

, Volume 27, Issue 1, pp 209–219 | Cite as

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

  • G. M. Kuramshina
  • O. A. Vakula
  • N. I. Vakula
  • A. G. Majouga
  • V. M. Senyavin
  • Leonid G. Gorb
  • Jerzy Leszczynski
Original Research

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.

Keywords

1-Methyl-(2′-pyridyl)benzimidazole (1-methyl-2-pyridin-2-yl-1H-benzimidazole) Conformation FT-IR and FT-Raman spectra DFT Torsional potential 

Supplementary material

11224_2015_693_MOESM1_ESM.docx (109 kb)
Supplementary material 1 (DOCX 108 kb)

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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • G. M. Kuramshina
    • 1
  • O. A. Vakula
    • 1
  • N. I. Vakula
    • 1
  • A. G. Majouga
    • 1
  • V. M. Senyavin
    • 1
  • Leonid G. Gorb
    • 2
  • Jerzy Leszczynski
    • 2
  1. 1.Department of Physical Chemistry, Faculty of ChemistryLomonosov Moscow State UniversityMoscowRussia
  2. 2.Department of Chemistry, ICNANOTOXJackson State UniversityJacksonUSA

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