Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes

	Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes
	Wang MY ; Cheng L ; Wu ZJ
刊名	journal of computational chemistry
	2008
卷号	29 期号:11 页码:1825-1839
关键词	TRANSITION-METAL-COMPLEXES COPPER(I) BORYL COMPLEXES OXIDATIVE ADDITION INTRAMOLECULAR CYANOBORATION STEREOSELECTIVE-SYNTHESIS ORGANOBORON COMPOUNDS H BONDS B BONDS DIBORATION DFT
ISSN号	0192-8651
通讯作者	wu zj
中文摘要	the b3lyp hybrid density functional method has been carried out to study theoretically the mechanisin of pd(0)-catalyzed alkyne cyanoboration reaction. both the intermolecular and intramolecular alkyne cyanoboration reactions were studied. for each reaction, three paths were proposed. in path a of each reaction, the first step is b-cn bond oxidative addition to bisphosphine complex pd(ph3)(2), in path b of each reaction, the first step is alkyne coordination to bisphosphine complex pd(ph3)2, and in path c of each reaction, the first step is the ph3 dissociation front pd(ph3)2 to form monophosphine complex pd(ph3) for both reactions, path b is favored.
收录类别	SCI
语种	英语
WOS记录号	WOS:000258358100014
公开日期	2010-04-14
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/10593]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Wang MY,Cheng L,Wu ZJ. Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes[J]. journal of computational chemistry,2008,29(11):1825-1839.
APA	Wang MY,Cheng L,&Wu ZJ.(2008).Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes.journal of computational chemistry,29(11),1825-1839.
MLA	Wang MY,et al."Density functional study on the reaction mechanism of palladium-catalyzed addition of cyanoboranes to Alkynes".journal of computational chemistry 29.11(2008):1825-1839.