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

Akhileshwari, P. and Sharanya, K. and Sridhar, M. A. (2022) Crystal Structure Characterization, Hirshfeld Surface Analysis, and Non-covalent Interactions of 2,5-Bis(4-chlorophenyl)-1,3,4-Oxadiazole. Journal of Chemical Crystallography, 52 (3). pp. 324-336. ISSN 1572-8854

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Abstract

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 center dot center dot center dot N intermolecular interactions. The structure is stabilized by pi-pi 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.

Item Type:	Article
Uncontrolled Keywords:	Oxadiazole; XRD; Hirshfeld surface analysis; Energy frameworks; HOMO-LUMO
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	17 Jul 2023 09:31
Last Modified:	17 Jul 2023 09:31
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17648

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