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Updated: Jun 25, 2026

Preparation of N-(2-alkoxyvinyl)sulfonamides from N-tosyl-1,2,3-triazoles and Subsequent Conversion to Substituted Phthalans and Phenethylamines
Published on: January 3, 2018
Synthesis, crystal structure and quantum chemical study on 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione
Hong-Yan Wang1, Pu-Su Zhao, Rong-Qing Li
1Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian, Jiangsu, 223300, P. R. China. why6952@163.com
Abstract:
3-Phenylamino-4-phenyl-1,2,4-triazole-5-thione was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional theory calculations of the structure, natural bond orbitals, atomic charge distributions and thermodynamic functions of the title compound were performed at B3LYP/ 6-311G** and PBE1PBE/6-311G**levels of theory, respectively. NPA atomic charge distributions indicate that the title compound can be used as a potential multi-dentate ligand to coordinate with various metallic ions. Calculation of the second order optical nonlinearity was also carried out. The thermodynamic properties of C(0)(p,m), S(0)(m) and H(0)(m) were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.
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