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	Quantum chemical calculation studies on 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide
	Zhao, PuSu ; Cai, ZiJing ; Zhang, LiLi ; Li, Rongqing
	2010-05-06 ; 2010-05-06
关键词	ab initio calculation solvent effect electronic spectroscopy second-order optical nonlinearity DENSITY-FUNCTIONAL THEORY METAL-COMPLEXES THIOSEMICARBAZONES MOLECULES LIGANDS STATES Chemistry, Multidisciplinary Chemistry, Physical Crystallography
中文摘要	Ab initio calculations of the structure, atomic charges, natural bond orbital and thermodynamic functions have been performed at HF/6-311G** and B3LYP/6-311G** levels of theory for the title compound of 4-phenyl-1-(1-phenylethylidene) thiosemicarbazide. The calculated results show that the sulfur atom and all of the nitrogen atoms have bigger negative charges and that they are the potential sites to react with the metallic ions, which make the title compound a multidentate ligand. The coordination ability of the sulfur atom and the nitrogen atom of C=N double bond increases with the increase of polarity of the solvent. Electronic absorption spectra have been calculated by time-dependent density functional theory (TD-DFF) method. The calculation of the second-order optical nonlinearity has also been carried out with the PM3 semi-empirical method, resulting in the molecular hyperpolarisability is 5.477 x 10(-30) esu.
语种	英语 ; 英语
出版者	SPRINGER/PLENUM PUBLISHERS ; NEW YORK ; 233 SPRING ST, NEW YORK, NY 10013 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/9699]
专题	清华大学
推荐引用方式 GB/T 7714	Zhao, PuSu,Cai, ZiJing,Zhang, LiLi,et al. Quantum chemical calculation studies on 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide[J],2010, 2010.
APA	Zhao, PuSu,Cai, ZiJing,Zhang, LiLi,&Li, Rongqing.(2010).Quantum chemical calculation studies on 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide..
MLA	Zhao, PuSu,et al."Quantum chemical calculation studies on 4-phenyl-1-(1-phenylethylidene)thiosemicarbazide".(2010).

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