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

ABSTRACT: In the title compound, C₂₃H₁₄N₂, (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, mol-ecules are linked by N-H⋯N hydrogen bonds, forming columns propagating along the b-axis direction. The columns are linked via C-H⋯π inter-actions, forming slabs parallel to the ab 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.

SUBMITTER: Faizi MSH

PROVIDER: S-EPMC5598844 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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

Faizi Md Serajul Haque MSH Dege Necmi N Malinkin S S

Acta crystallographica. Section E, Crystallographic communications 20170717 Pt 8

In the title compound, C23H14N2, (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, mol-ecules are linked by N-H⋯N hydrogen bonds, forming columns propagating along the b-axis direction. The columns are linked via C-H⋯π inter-actions, forming slabs parallel to the ab plane. There are no significant π-π inter-actions ...[more]

PMID: 28932432

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