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

Autor: Halder, S., Mandal, P. C., Guin, M., Konar, S.
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Zdroj: Journal of Structural Chemistry; Jan2024, Vol. 65 Issue 1, p1-14, 14p
Abstrakt: 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. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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