α-(1,2,3-Triazolyl)-acetophenone: Synthesis and theoretical studies of crystal and 2,4-dinitrophenylhydrazine cocrystal structures

Alberto Cedillo-Cruz,Diego Martinez-Otero,Joaquin Barroso-Flores,Erick Cuevas-Yanez

Journal of Molecular Structure（2022）

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摘要

•A cocrystal between PPTE and DNPH is reported for the first time.•The structure of the compound was confirmed by SCXRD, MS, FTIR and NMR.•Hirshfeld surface analysis was used to quantify the intermolecular contacts.•DFT and TD-DFT calculations were performed.•Bonding and non-covalent interactions have been investigated by QTAIM and NCI.

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关键词

1,2,3-Triazole,Crystal structure,DNPH cocrystal,Density functional theory,Hirshfeld surface,QTAIM/NCI index

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