期刊
RSC ADVANCES
卷 5, 期 97, 页码 80048-80056出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ra16359e
关键词
-
资金
- National Natural Science Foundation of China [91127014, 21433006]
- Provincial Natural Science Foundation of Shandong, China [2014ZRE27295]
The mechanisms of Selectfluor-mediated Au-catalyzed intramolecular C-sp3-C-sp2 cross-coupling reaction involving direct aryl C-sp2-H functionalization have been investigated theoretically. Several pathways involving the oxidation of alkylgold(I) (Cycle I), phosphine Au(I) precatalyst (Cycle II), gold(I) pi-alkene complex (Cycle III) and arylgold(I) (Cycle IV) by Selectfluor, respectively, were examined. Our calculation results suggested the following: (1) Cycles I and II are preferred over Cycles III and IV, and the reaction would undergo the energy favored pathways (Cycles I and II), which is further confirmed by stereochemical analysis; (2) Cycle I is competitive with Cycle II, and the rate-determining steps of these two cycles are oxidation of Au(I) species by Selectfluor; (3) water has been found to participate in the catalytic reaction and decrease the activation energy barrier of the reductive elimination.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据