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	A theoretical study on the mechanism of 2 : 1 1,3 dipolar cycloaddition reactions
	Wang, J. F. ; Wei, D. Q. ; Wang, C. F. ; Ye, Y. ; Li, Y. X. ; Luo, Y. ; Wang, W. W. ; Liu, L. Z. ; Zhao, Y. F. ; Zhao YF(赵玉芬)
	2007
关键词	1, 3-dipolar cycloaddition reaction phosphonyl nitrile oxides density functional theory
英文摘要	The reactions between nitrile oxides and alkenes are of considerable interest in organic synthesis as the resulting heterocycles are versatile intermediates for the synthesis of natural products and biologically active compounds. In this paper, we design a series of reactions of phosphonyl nitrile oxides with acrylonnitrile, which can give 2: 1 cycloaddition products with no crystal structure released so far, and present a detailed theoretical study on the mechanism of the 2: 1 1, 3-dipolar cycloaddition reaction, which has been explored with density functional theory calculations at B3LYP/6-31G* level. The results reveal that the following mechanism is quite possible. Firstly, it starts as a normal 1,3-dipolar cycloaddition reaction to produce a regiospecific 1: 1 product. Subsequently, highly reactive diisopropanyl phosphonyl nitrile oxide sequentially reacts with the aforementioned regiospecific 1: 1 product and gives the corresponding cycloadduct. Further study is underway to expand the scope of this methodology, as well as to ascertain mechanistic details of the cycloaddition process.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/63675]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Wang, J. F.,Wei, D. Q.,Wang, C. F.,et al. A theoretical study on the mechanism of 2 : 1 1,3 dipolar cycloaddition reactions[J],2007.
APA	Wang, J. F..,Wei, D. Q..,Wang, C. F..,Ye, Y..,Li, Y. X..,...&赵玉芬.(2007).A theoretical study on the mechanism of 2 : 1 1,3 dipolar cycloaddition reactions..
MLA	Wang, J. F.,et al."A theoretical study on the mechanism of 2 : 1 1,3 dipolar cycloaddition reactions".(2007).

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