title: Synthesis, crystal structure and quantum chemical study on 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione.
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.
authors.affiliation: Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian, Jiangsu, 223300, P. R. China. why6952@163.com
authors.forename: Hong-Yan
authors.initials: HY
authors.lastname: Wang
authors.forename: Pu-Su
authors.initials: PS
authors.lastname: Zhao
authors.forename: Rong-Qing
authors.initials: RQ
authors.lastname: Li
authors.forename: Su-Min
authors.initials: SM
authors.lastname: Zhou
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D018360:Crystallography, X-Ray; D005658:Fungi / Q000187:drug effects; D006860:Hydrogen Bonding; D008826:Microbial Sensitivity Tests; D008956:Models, Chemical; D015394:Molecular Structure; D013816:Thermodynamics; D013871:Thiones / Q000138:chemical synthesis / Q000737:chemistry; D014230:Triazoles / Q000138:chemical synthesis / Q000737:chemistry
chemical_list: D000890:Anti-Infective Agents; D013871:Thiones; D014230:Triazoles