Synthesis,Characterization and Theoretical Studies on a Thiocarbamide Derivative Containing Schiff Base Group |
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| Authors: | ZHAO Pu-Su ZHAO Shan-Shan YI Wei XIAO Hai-Lian JIAN Fang-Fang |
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| Institution: | 1. New Materials & Function Coordination Chemistry Laboratory,Qingdao University of Science and Technology, Qingdao, Shandong 266042, C;College of Materials Science and engineering,Qingdao University of
2. New Materials & Function Coordination Chemistry Laboratory,Qingdao University of Science and Technology, Qingdao, Shandong 266042, China |
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| Abstract: | A thiocarbamide derivative containing Schiff base groups,1,5-bis4-(dimethylamino)benzylidene]thiocarbonohydrazide,has been synthesized and characterized by elemental analysis,IR,1H NMR,UV and X-ray single-crystal diffraction.Density function theory(DFT) calculations at the B3LYP/6-31G* and PBE0/6-31G* levels for optimized geometries and electronic transition spectra have been performed.Comparative studies show that both B3LYP/6-31G* and PBE0/6-31G* methods can well reproduce the molecular structure,and the... |
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| Keywords: | synthesis crystal structure DFT calculations electronic absorption spectra thermodynamic property |
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