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The crystal structure of 2-(2-pyridyl) benzimidazole was determined by single- crystal X-ray diffraction at 193(2) K. It crystallizes in orthorhombic system, space group Pbca with unit cell constants a = 10.6204(7), b = 10.1407(4), c = 18.6327(8) , Z = 8, V = 2006.7(2) 3, Dc = 1.292 g/cm3, F(000) = 816 and m(MoK) = 0.081 mm-1. The structure was refined to R = 0.0317 and wR = 0.0454 for 795 observed reflections with I > 2s(I). In the solid state, it has an emission maximum at 369 nm, while in solution (DMSO), the maximum excitation is at 372 nm. Quantum chemistry calculation was performed by the method of density functional theory. Theoretical results show that atom N is the reactive site when coordinating with a metal, and the electronic structure of the title compound presents excellent carrier transport properties.
The crystal structure of 2- (2-pyridyl) benzimidazole was determined by single-crystal X-ray diffraction at 193 (2) K. It crystallizes in orthorhombic system, space group Pbca with unit cell constants a = 10.6204 (7), b = 10.1407 (4), c = 18.6327 (8), Z = 8, V = 2006.7 (2) 3, Dc = 1.292 g / cm3, F (000) = 816 and m (MoK) = 0.081 mm-1. In the solid state, it has an emission maximum at 369 nm, while in solution (DMSO), the maximum excitation is at 372 Quantum chemistry calculation was performed by the method of density functional theory. Theoretical results show that atom N is the reactive site when coordinating with a metal, and the electronic structure of the title compound presents excellent carrier transport properties.