Crystal Structure and DFT Study of 2-(Pyren-1-yl)-1 H-Benzimidazole

Abstract

In the title compound, C<inf>23</inf>H<inf>14</inf>N<inf>2</inf>, (I), the dihedral angle between the mean planes of the pyrene and benzimidazole ring systems is 42.08 (5)°, with a bridging C - C bond length of 1.463 (3) Å. In the crystal, molecules are linked by N - H⋯N hydrogen bonds, forming columns propagating along the b-axis direction. The columns are linked via C - H⋯π interactions, forming slabs parallel to the ab plane. There are no significant π-π interactions present in the crystal structure. The density functional theory (DFT) optimized structure, at the B3LYP/6-311G(d,p) level, is compared with the experimentally determined solid-state structure of the title compound. © Faizi et al. 2017.