Theoretical and experimental study on 3-phenyl-5-phenylazo-3H-[1,3,4] thiadiazole-2-thione

被引：3
|
作者：
Jian, FF [1 ]
Zhao, P
Hou, YX
Lu, LD
机构：
[1] Qingdao Univ Sci & Technol, New Mat & Funct Coordinat Chem Lab, Qingdao 266042, Shandong, Peoples R China
[2] Nanjing Univ Sci & Technol, Mat Chem Lab, Nanjing 210094, Peoples R China
来源：
STRUCTURAL CHEMISTRY | 2005年 / 16卷 / 02期
关键词：
crystal structure; 3-phenyl-5-phenylazo-3H-[1,3,4] thiadiazole-2-thione; density functional theory; IR; thermodynamic property;
D O I：
10.1007/s11224-005-2831-z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
3-Phenyl-5-phenylazo-3H-[1,3,4] thiadiazole-2-thione has been synthesized and characterized by X-ray diffraction and FTIR spectra. An extended MO calculation using density functional theory (DFT) at B3LYP/6-31g* level has been carried out. The results of the calculations were compared with experimental data and they are found to support each other. The thermodynamic properties of the title compound at different temperatures also have been calculated on the basis of vibration analyses.
引用
收藏
页码：123 / 128
页数：6
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