Computational Studies on the Mechanism of the Copper-Catalyzed sp(3)-C-H   Cross-Dehydrogenative Coupling Reaction

doi:10.1002/cplu.201300117

CORC > 北京大学 > 化学与分子工程学院

	Computational Studies on the Mechanism of the Copper-Catalyzed sp(3)-C-H Cross-Dehydrogenative Coupling Reaction
	Cheng, Gui-Juan ; Song, Li-Juan ; Yang, Yun-Fang ; Zhang, Xinhao ; Wiest, Olaf ; Wu, Yun-Dong
刊名	chempluschem
	2013
关键词	copper density functional calculations electron transfer oxygen reaction mechanisms C-H BONDS ZETA VALENCE QUALITY MOLECULAR-OXYGEN GAS-PHASE ORGANIC-MOLECULES ELECTRON-TRANSFER REDUCTION POTENTIALS DENSITY FUNCTIONALS 2-STATE REACTIVITY CHEMICAL-REACTIONS
DOI	10.1002/cplu.201300117
英文摘要	A detailed computational study of a copper-catalyzed aerobic cross-dehydrogenative coupling reaction has been conducted. To select a reliable method to describe the thermochemistry of a single electron transfer (SET) process, benchmark calculations have been performed. M06/6-311+g(d,p) is appropriate to evaluate the thermochemistry of the SET process for the system involving iminium species. The computational results support an SET mechanism, but also uncover an alternative mechanism in which O-2 is directly involved in a hydrogen-abstracting step. A comparative study with tert-butylhydroperoxide (TBHP) as the oxidant has also been performed. The computations reveal several competitive pathways, including a radical pathway, a Cu-III pathway, and an SET mechanism for the Cu/TBHP system.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324043400012&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Multidisciplinary; SCI(E); 14; ARTICLE; 9,SI; 943-951; 78
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/391158]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Cheng, Gui-Juan,Song, Li-Juan,Yang, Yun-Fang,et al. Computational Studies on the Mechanism of the Copper-Catalyzed sp(3)-C-H Cross-Dehydrogenative Coupling Reaction[J]. chempluschem,2013.
APA	Cheng, Gui-Juan,Song, Li-Juan,Yang, Yun-Fang,Zhang, Xinhao,Wiest, Olaf,&Wu, Yun-Dong.(2013).Computational Studies on the Mechanism of the Copper-Catalyzed sp(3)-C-H Cross-Dehydrogenative Coupling Reaction.chempluschem.
MLA	Cheng, Gui-Juan,et al."Computational Studies on the Mechanism of the Copper-Catalyzed sp(3)-C-H Cross-Dehydrogenative Coupling Reaction".chempluschem (2013).