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

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.....

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Published inMolecular Crystals and Liquid Crystals Vol. 768; no. 6; pp. 11 - 26
Main Authors Usha, M. K., Lohith, T. N., Manjula, M., Shetty, Shobhitha, Kalluraya, Balakrishna, Revannasiddaiah, D., Sridhar, M. A.
Format Journal Article
LanguageEnglish
Published Philadelphia Taylor & Francis 12.04.2024
Taylor & Francis Ltd
Subjects
Crystal structure
DFT
Hirshfeld surface analysis
Hydrogen bonds
NCI
NMR
Nuclear magnetic resonance
QTAIM
Single crystals
Surface analysis (chemical)
Triazoles
X-ray diffraction
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Summary: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.
Bibliography:ObjectType-Article-1
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content type line 14
ISSN:1542-1406
1563-5287
1527-1943
DOI:10.1080/15421406.2024.2326337