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

Molecules

Hong-Yan Wang¹  Pu-Su Zhao¹  Rong-Qing Li¹ 

[1] Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials Huaiyin Teachers College, Huaian, Jiangsu, 223300, P. R. China; E-mails:

关键词: Synthesis;    Crystal structure;    DFT;    Second order optical nonlinearity.;   

DOI  :  10.3390/molecules14020608

来源: mdpi

【 摘 要 】

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 C⁰_p,m, S⁰_m and H⁰_m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.