期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 121, 期 11, 页码 -出版社
WILEY
DOI: 10.1002/qua.26621
关键词
density functional theory calculations; hydride; hydroarylation; nickel; reaction mechanism
类别
资金
- National Natural Science Foundation of China [21773025]
This study investigated the mechanism of a divalent nickel hydride complex catalyzed anti-Markovnikov reductive cross-coupling reaction using density functional theory, revealing the key steps and electronic processes involved.
Transition metal-catalyzed hydroarylation of alkenes can provide various Markovnikov products, but so-called anti-Markovnikov additions to alkenes are rarely reported. Here, a divalent nickel hydride complex catalyzed anti-Markovnikov reductive cross-coupling of styrene and aryl iodide has been investigated using density functional theory. The reaction occurs via the regio-determining hydronickelation, the oxidative addition of the C-I bond to Ni(II) center, and the rate-determining reductive elimination of hydroarylation product. The electronic processes were investigated with a fragment molecular orbital analysis to understand the origin of anti-Markovnikov selectivity and successive oxidative addition and reductive elimination steps.
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