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

Hong-Yan Wang 1 email, Pu-Su Zhao 1,* email, Rong-Qing Li 1 email and Su-Min Zhou 2 email
1 Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials Huaiyin Teachers College，Huaian, Jiangsu, 223300, P. R. China 2 Department of Chemical Engineering, Huaiyin Industry College, Huaian Jiangsu, 223001, P. R. China
* Author to whom correspondence should be addressed.
Received: 13 December 2008; in revised form: 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

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MDPI and ACS Style

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.

AMA Style

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(2):608-620.

Chicago/Turabian Style

Wang, Hong-Yan; Zhao, Pu-Su; Li, Rong-Qing; Zhou, Su-Min. 2009. "Synthesis, Crystal Structure and QuantumChemical Study on 3-Phenylamino-4-Phenyl-1,2,4-Triazole-5-Thione." Molecules 14, no. 2: 608-620.

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