期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 139, 期 22, 页码 7444-7447出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacs.7b03310
关键词
-
资金
- National Natural Science Foundation of China [21003116, 21173211, 21473226]
- NRF of Korea through the CRI [NRF-2012R1A3A2048842]
- NRF of Korea through the GRL [NRF-2010-00353]
- MSIP [2013R1A1A2062737]
- National Research Foundation of Korea [2010-00353] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Although nonheme iron(III)iodosylarene complexes present amazing oxidative efficiency and selectivity, the nature of such complexes and related oxidation mechanism are still unsolved after decades of experimental efforts. Density functional calculations were employed to explore the structurereactivity relationship of the iron(III)iodosylbenzene complex, [Fe-III(tpena(-)) (PhIO)](2+) (1), in thioanisole sulfoxidation. Our theoretical work revealed that complex 1 can evolve into two resonance valence-bond electronic structures (a high-valent ironoxo species and a monomeric PhIO species) in thioanisole sulfoxidation to present different reaction mechanisms (the novel bond-cleavage coupled electron transfer mechanism or the direct oxygen-atom transfer mechanism) as a response to different substrate attack orientations.
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