Soumen Ghosh, Sarbani Pal, K. S. Praveena
Jul 15, 2020
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0
Influential Citations
5
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract Crystal structure of a laboratory synthesized quinoline-triazole derivative 2-Chloro-7-methyl-3-((4-((p-tolyloxy)methyl)-1H-1,2,3-triazol-1-yl)methyl) quinoline (1) has been solved by X-ray powder diffraction technique. The overall molecular conformation of 1 is lying on three planes. The phenyl and quinoline moieties are linked to the triazole ring via alkoxy and methylene groups, respectively. The crystal packing in 1 is stabilized by C–H⋯N, C–H … π and π … π types of non-covalent molecular interactions, which ultimately assemble the molecules into two-dimensional supramolecular framework through formation of C11(9) chain. Analyses of Hirshfeld surface and 2D-fingerprint plots of the title compound indicate that the H⋯H, N⋯H and C⋯H contacts are responsible for almost 80% Hirshfeld surface contribution in 1. The molecular geometry, optimized by DFT calculation, agrees closely to that, obtained from crystallographic analysis. The HOMO-LUMO energy gap of 2.59 eV indicates a high kinetic stability of the title compound. Anti-bacterial activity of the synthesized compound 1, against different bacterial strains, shows a moderate result in comparison to the reference anti-bacterial drug molecule Amikacin.