Hirshfeld Surface, Fingerprint Plot, Intermolecular Interaction and Crystal Packing Analysis of DCB-Tzol Compound
Year: 2026
Type: article
Abstract: In this study, the intermolecular interactions and crystal packing properties of the compound 1-(benzoylmethyl)-4-[(2,4-dichlorobenzylidene)amino]-3-(2-thienylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one (DCB-Tzol) were investigated using Hirshfeld surface analysis, two- dimensional fingerprinting graphs, and fragment patch mapping methods, based on the crystal structure (CCDC 651492) obtained from the CSD database. The dnorm surface revealed the dominant C–H•••O interaction, which falls below the sum of the vdW radii, along with weak C–H•••Cl and van der Waals contacts. Fingerprint analysis showed that H•••H (35.4%), C•••H/H•••C (17.2%), O•••H/H•••O (12.0%), and Cl•••H/H•••Cl (11.7%) contacts contributed the most to the surface, revealing that crystal stability is achieved through the combined effect of dispersive van der Waals interactions and moderate-to-weak hydrogen bonds. The shape index surface confirmed the presence of C–H•••π interactions while confirming the absence of π•••π stacking. Overall, the crystal packing of the DCB-Tzol compound is governed by a network maintained by the cooperation of multicentric weak intermolecular interactions rather than a single dominant force.
Author: Hanifi Özşanlı
Institution: Ondokuz Mayıs University
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W7221547919