Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine

Akhileshwari, P. and Kiran, K. R. and Sridhar, M. A. and Sadashiva, M. P. (2023) Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine. Journal of Chemical Crystallography, 53 (2). pp. 185-196. ISSN 1572-8854

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The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P2(1)2(1)2(1). The structure exhibits C-H center dot center dot center dot N intermolecular interaction and pi center dot center dot center dot pi interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms. GRAPHICS] .

Item Type: Article
Uncontrolled Keywords: Quinoxaline; Crystal structure; DFT; HOMO-LUMO; MEP
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: C Swapna Library Assistant
Date Deposited: 14 Jul 2023 09:28
Last Modified: 14 Jul 2023 09:28

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