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Molecules 2009, 14(2), 608-620;

Synthesis, Crystal Structure and QuantumChemical Study on 3-Phenylamino-4-Phenyl-1,2,4-Triazole-5-Thione

Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials Huaiyin Teachers College,Huaian, Jiangsu, 223300, P. R. China
Department of Chemical Engineering, Huaiyin Industry College, Huaian Jiangsu, 223001, P. R. China
Author to whom correspondence should be addressed.
Received: 13 December 2008 / Revised: 15 January 2009 / Accepted: 21 January 2009 / Published: 4 February 2009
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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 C0p,m, S0m and H0m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained View Full-Text
Keywords: Synthesis; Crystal structure; DFT; Second order optical nonlinearity Synthesis; Crystal structure; DFT; Second order optical nonlinearity

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Wang, H.-Y.; Zhao, P.-S.; Li, R.-Q.; Zhou, S.-M. Synthesis, Crystal Structure and QuantumChemical Study on 3-Phenylamino-4-Phenyl-1,2,4-Triazole-5-Thione. Molecules 2009, 14, 608-620.

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