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Structural Elucidation, Hirshfeld Surface, FMO, Molecular Electrostatic Potential (MEP) and Fukui Function Analyses of a Quinoline Based Schiff Base Compound

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Abstract

A quinoline-derived Schiff base ligand, namely 2,5-Dimethyl-N1,N4-bis((quinoline-4-yl)-methylene) benzene-1,4-diamine 1 was characterized by single crystal X-ray structural studies that included a thorough examination of visualizing and investigating intermolecular interactions in molecular crystals via the Hirshfeld surface. The crystal packing of 1 displays intermolecular π∙∙∙π stacking interactions, resulting in a one-dimensional array. The major role of π∙∙∙π stacking interactions in stabilizing the crystal is also supported by the pre-eminence of dispersion energy over the other components in interaction energy calculation and energy framework analysis. The electronic structure of the ligand computed at B3LYP/6-311++G(d,p) level shows a good correlation with the experimentally obtained structure. Additionally, the Fukui function is calculated to identify the electrophilic and nucleophilic active sites in the molecule.

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Funding

S. Konar is thankful to The Bhawanipur Education Society College, Kolkata 700020 for providing research grant (Project No. BESC/RPC/2019–2020/SC1/02).

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Authors and Affiliations

  1. Department of Chemistry, T.N.B. College, Bhagalpur, Bihar, Republic of India

    S. Halder

  2. Department of Chemistry, Raja Rammohun Roy Mahavidyalaya, Hooghly, Republic of India

    P. C. Mandal

  3. Department of Chemistry and Biochemistry, Sharda University, Greater Noida, Uttar Pradesh, Republic of India

    M. Guin

  4. Department of Chemistry, The Bhawanipur Education Society College, Kolkata, Republic of India

    S. Konar

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  1. S. Halder
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Correspondence to M. Guin or S. Konar.

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Text © The Author(s), 2024, published in Zhurnal Strukturnoi Khimii, 2024, Vol. 65, No. 1, 119220.https://doi.org/10.26902/JSC_id119220

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Halder, S., Mandal, P.C., Guin, M. et al. Structural Elucidation, Hirshfeld Surface, FMO, Molecular Electrostatic Potential (MEP) and Fukui Function Analyses of a Quinoline Based Schiff Base Compound. J Struct Chem 65, 1–14 (2024). https://doi.org/10.1134/S0022476624010013

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