Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1 H -1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one
Year: 2024
Type: article
Abstract: The benzimidazole moiety in the title molecule, C 19 H 25 N 5 O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H...O hydrogen bonds link the molecules into a network structure. There are no π–π interactions present but two weak C—H...π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (62.0%), H...C/C...H (16.1%), H...N/N...H (13.7%) and H...O/O...H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
Funder: Hacettepe Üniversitesi
OpenAlex ID: W4402983753