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

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° in the range 0–360° by using the HF and DFT/B3LYP methods in order that we obtain the most stable structural case of 2-(2′-thienyl)pyridine molecule.

► The molecular structure, conformational analysis and vibrational spectroscopy of 2-(2′-thienyl)pyridine molecule were investigated. ► The vibrational frequencies and energy values for possible conforners were calculated. ► The molecular geometric parameters and vibrational frequencies determined experimentally were compared with the theoretical results computed.