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Molecules 2009, 14(2), 608-620; doi:10.3390/molecules14020608
Article

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

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Received: 13 December 2008 / Revised: 15 January 2009 / Accepted: 21 January 2009 / Published: 4 February 2009
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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 C0p,m, S0m and H0m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained
Keywords: Synthesis; Crystal structure; DFT; Second order optical nonlinearity Synthesis; Crystal structure; DFT; Second order optical nonlinearity
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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