JOURNAL OF MOLECULAR STRUCTURE, vol.1136, pp.271-280, 2017 (SCI-Expanded)
Taking into account the broad spectrum of catalytic and bioactivity, it has been importance the compounds containing pyridine in the molecular structure. Here we report the synthesis, structural and spectroscopic analysis of a novel compound (the title compound) containing pyridine and m-xylene with thioether-bridge. The molecular structure of compound brought to light by X-ray single crystal structure determination. The spectroscopic properties of the compound were examined by FT-IR and NMR (H-1 and C-13) techniques. FT-IR spectra of the target compound in solid state was observed in the region 4000-400 cm(-1). The H-1 and C-13 NMR spectra were recorded in DMSO-d(6) solution. The molecular geometry were those obtained from the X-ray structure determination was optimized using density functional theory (DFT/B3LYP) method with the 6-31G+(d, p) basis set in ground state. From the optimized geometry of the molecule, geometric parameters (bond lengths, bond angles and torsion angles), vibrational assignments and chemical shifts of the title compound have been theoretically calculated and compared with the experimental data. (C) 2017 Elsevier B.V. All rights reserved.