Crystal structure and DFT study of 2-(pyren-1-yl)-1-benzimidazole.

In the title compound, CHN, (), 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, mol-ecules are linked by N-H⋯N hydrogen bonds, forming columns propagating along the -axis direction. The columns are linked C-H⋯π inter-actions, forming slabs parallel to the plane. There are no significant π-π inter-actions 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.