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

In the title compound, C(23)H(14)N(2), (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.