Inter-molecular inter-actions in a phenol-substituted benzimidazole.

ABSTRACT: Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C₂₂H₂₀N₂O₂·2C₃H₆O. O-H⋯N hydrogen bonding between benz-imidazole mol-ecules results in chains parallel to [010]. One of the acetone solvate mol-ecules participates in O-H⋯O hydrogen bonding with the benzimidazole derivative. C-H⋯π inter-actions are observed in the extended structure. Hirshfeld surface analysis was used to explore the inter-molecular inter-actions and density functional theory was used to estimate the strength of the hydrogen bonds.

SUBMITTER: Geiger DK 

PROVIDER: S-EPMC6362671 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature