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Theoretical and Experimental Study on 3-Phenyl-5-Phenylazo-3H-[1,3,4] Thiadiazole-2-Thione |
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| Authors: | |
| Institution: | (1) New Materials & Function Coordination Chemistry Laboratory, Qingdao University of Science and Technology, Qingdao Shandong, 266042, People s Republic of China;(2) Materials Chemistry Laboratory, Nanjing University of Science and Technology, Nanjing, 210094, Peoples Republic of China |
| Abstract: | 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. |
| Keywords: | crystal structure 3-phenyl-5-phenylazo-3H-[1 3 4] thiadiazole- 2-thione density functional theory IR thermodynamic property |
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