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

被引：5

作者：

Usha, M. K. ^{[1
,2
]}

Lohith, T. N. ^{[3
,4
]}

Manjula, M. ^{[5
]}

Shetty, Shobhitha ^{[6
]}

Kalluraya, Balakrishna ^{[7
]}

Revannasiddaiah, D. ^{[2
]}

Sridhar, M. A. ^{[4
]}

机构：

[1] Mol Connect Pvt Ltd, Editorial Support Div, Bengaluru, India

[2] St Philomenas Coll Autonomous, PG Dept Phys, Mysuru, India

[3] Natl Inst Engn, Dept Phys, Mysuru 570008, India

[4] Univ Mysore, Dept Studies Phys, Mysuru, India

[5] Jain Univ, Sch Sci, Dept Phys, Bengaluru, India

[6] A J Inst Engn & technol, Dept Studies Chem, Mangaluru, India

[7] Mangalore Univ, Dept Studies Chem, Mangaluru, India

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2024年 / 768卷 / 06期

关键词：

Crystal structure; DFT; Hirshfeld surface analysis; NCI; QTAIM; Triazoles; CRYSTALEXPLORER; PROGRAM;

D O I：

10.1080/15421406.2024.2326337

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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) over bar 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.

引用

页码：11 / 26

页数：16

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