synthesis, crystal structure and quantumchemical study on 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione研究合成、晶体结构和quantumchemical 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione.pdf

Molecules 2009, 14, 608-620; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420-3049 /journal/molecules Article Synthesis, Crystal Structure and Quantum Chemical Study on 3-Phenylamino-4-Phenyl-1,2,4-Triazole-5-Thione Hong-Yan Wang 1, Pu-Su Zhao 1,*, Rong-Qing Li 1 and Su-Min Zhou 2,* 1 Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials Huaiyin Teachers College ， Huaian, Jiangsu, 223300, P. R. China; E-mails: why6952@163.com (H-Y. W.), rongqingli333@ (R-Q. L.) 2 Department of Chemical Engineering, Huaiyin Industry College, Huaian Jiangsu, 223001, P. R. China; E-mail: zhaopusu@163.com (S-M. Z.) * Author to whom correspondence should be addressed; E-mail: zhaopusu@; Tel.: +86- 0517 Fax: +86-0517 Received: 13 December 2008; in revised form: 15 January 2009 / Accepted: 21 January 2009 / Published: 4 February 2009 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