Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks, and DFT calculations of (2e)-3-(dimethylamino)-1-[5-methyl-1-(4-nitrophenyl)-1h-1,2,3-triazol-4-yl]prop-2-en-1-one

Abstract

A novel triazole derivative was synthesized and characterized by various spectroscopic techniques such as FTIR, NMR and single crystal X-ray diffraction study. The title compound crystallizes in the triclinic space group P 1 ¯ and exhibits inter-molecular hydrogen bonds of the type C–H…O and C–H…N. Hirshfeld surface analysis shows that the major intermolecular interaction is mainly due to H…H contacts. DFT calculations were performed to study their electronic properties. QTAIM and NCI studies were used to investigate the weak interactions in five triazole derivatives including the title compound.