Analysis of molecular structure and vibrational spectra of 2-(2 '-thienyl)pyridine


Gokce H., Bahceli S.

JOURNAL OF MOLECULAR STRUCTURE, vol.1005, pp.100-106, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1005
  • Publication Date: 2011
  • Doi Number: 10.1016/j.molstruc.2011.08.031
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.100-106

Abstract

Molecular geometry and vibrational wavenumbers of 2-(2'-thienyl)pyridine, (C9H17NS), (with synonym, 2-(2'-pyridyl)thiophene and 2-thiophen-2-ylpyridine) in the ground state have been calculated by using ab initio Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set for the first time. At the same time, the FT-IR and micro-Raman spectra of the mentioned compound have been recorded experimentally. The simulated IR spectrum of the title compound which was plotted by considering the fundamental vibrational frequencies calculated using both density functional theory and Hartree-Fock methods arises a very good agreement with the experimental data. Furthermore we present the variations of relative energy to the torsional angle (N6-C1-C11-S13) at steps of 10 degrees in the range 0-360 degrees by using the HF and DFT/B3LYP methods in order that we obtain the most stable structural case of 2-(2'-thienyl)pyridine molecule. (C) 2011 Elsevier B.V. All rights reserved.