Synthesis, crystal structure, Hirshfeld surface analysis, thermal, luminescent properties, and computational studies of the new triazole derivative 1-(5-methyl-1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl)ethan-1-one

Journal of Molecular Structure(2023)

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摘要
•Novel triazole ketone compound was synthetized and fully spectroscopically characterized.•3D molecular and crystal structure with tri-dimensional aggregates was confirmed by single crystal X-ray diffraction experiments and discussed.•Hirshfeld surface analyses were performed and discussed.•Thermal and luminescent properties reveal that this type of compound is a good candidate for a solid-state luminescent material.•DFT computational calculations show the molecular behavior of the title compound.
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关键词
Triazole,Crystal structure,Hirshfeld surface,Thermal properties,Luminescence,DFT calculations
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