Wang Hong-Yan, Zhao Pu-Su, Li Rong-Qing, Zhou Su-Min
Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Teachers College, Huaian, Jiangsu, 223300, P. R. China.
Molecules. 2009 Feb 4;14(2):608-20. doi: 10.3390/molecules14020608.
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.
合成了3-苯胺基-4-苯基-1,2,4-三唑-5-硫酮，并通过元素分析、红外光谱和X射线单晶衍射对其进行了表征。分别在B3LYP/6-311G和PBE1PBE/6-311G理论水平上对标题化合物的结构、自然键轨道、原子电荷分布和热力学函数进行了密度泛函理论计算。NPA原子电荷分布表明标题化合物可作为潜在的多齿配体与各种金属离子配位。还进行了二阶光学非线性的计算。计算了C(0)(p,m)、S(0)(m)和H(0)(m)的热力学性质，并得到了热力学性质与温度之间的相关方程。
