KURINJINATHAN, P and MOHAN KUMAR, V (2025) Structural, Supramolecular, Crystal Engineering Insight of (4-Ethyl-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(phenylmethanone) Derivative1. Asian Journal of Chemistry, 37 (10). pp. 2407-2414. ISSN 0975-427X

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Abstract

Structural, intermolecular interaction and electronic effects of a novel (4-ethyl-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)bis(phenylmethanone)
derivatives were systematically investigated through single crystal X-ray diffraction studies, density functional theory (DFT)
calculations and the Hirshfeld surface analysis techniques. The compound crystallized with the space group of P21/n in the monoclinic
crystal structure. The compound crystallizes in a planar conformation, stabilized by non-covalent interactions like van der Waals forces
and C–H···O hydrogen bonds. Hirshfeld surface analysis quantitatively revealed the nature and extent of these supramolecular
interactions, providing insight into the crystal packing behaviour. DFT studies were employed to evaluate the molecular orbitals
arrangements, energy gap and electrostatic potential of molecules, offering an understanding of the electronic structure and potential
reactivity of the titled compound. The experimental and theoretical values were in good agreement, confirming the stability and planarity
of the molecule. In addition, the molecular docking studies demonstrated significant binding affinity of the compound towards target
proteins of Escherichia coli ThDP–dependent enzyme, indicating promising pharmacological potential. These findings contribute to the
growing interest in carbazole-based compounds as multifunctional materials in both medicinal and material chemistry

Item Type: Article
Uncontrolled Keywords: Carbazole, Hirshfeld surface analysis, Molecular electrostatic potential, Density functional theory, Binding affinity
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Dr. B Sivakumar
Date Deposited: 19 May 2026 04:13
Last Modified: 19 May 2026 04:13
URI: https://ir.psgcas.ac.in/id/eprint/2843

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