Crystal Structure Characterization, Hirshfeld Surface Analysis, and Non-covalent Interactions of 2,5-Bis(4-chlorophenyl)-1,3,4-Oxadiazole.

Heterocyclic compounds are present abundantly in nature. Nitrogen containing heterocyclic compounds are an important class which made significant contributions to medicinal chemistry. Oxadiazole derivatives are scaffolds which exhibit wide range of biological applications. The title compound was synthesized and crystallizes in the orthorhombic crystal system. The structure exhibits C–H...N intermolecular interactions. The structure is stabilized by π–π interactions between the oxadiazole and phenyl rings. Intermolecular interactions are quantified by Hirshfeld surface analysis. Energy frameworks are constructed to investigate the stability of the compound. Molecular geometry calculations are performed using density functional theory by employing 6–31 + G (d, p) functional basis set. The chemical significant sites are identified by topology analysis. The research article presents the synthesis of 2,5-bis(4-chlorophenyl)-1,3,4-oxadiazole, and single crystal XRD study to unveil the crystal parameters. Intermolecular interactions were explored by Hirshfeld surface analysis. Further, computational analysis were performed. [ABSTRACT FROM AUTHOR]