Synthesis, crystal structure and DFT study of a novel planar bipyridyl compound 6,6′-bis(trifluoromethyl)-3,3′-bipyridine

Publication date: Available online 11 February 2020Source: Journal of Molecular StructureAuthor(s): Ye Liu, Yongli Zhao, Qian Ren, Zhixu Zhou, Huifang Chai, Chunshen ZhaoAbstractA bipyridyl compound is a common ligand, and a complex formed after complexation with a metal is used to catalyze an organic reaction. Herein, 6,6′-bis(trifluoromethyl)-3,3′-bipyridyl was synthesized and the structure of the compound was confirmed by FT-IR, 1H NMR, 13C NMR and MS spectroscopies. At the same time, the single crystal of the title compound was measured by X-ray diffraction. The B3LYP method is used to calculate the optimized structure of the molecule by density functional theory (DFT) using the 6-311G(2 d, p) basis set, which was compared with the X-ray diffraction value. The results of the conformation analysis indicated that the molecular structure optimized by DFT was consistent with the crystal structure determined by X-ray single crystal diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compound were further investigated using DFT, revealing some physicochemical properties of the compound.Graphical abstract

Source: Journal of Molecular Structure - February 13, 2020 Category: Molecular Biology Source Type: research