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Reactivity of a formal Cu(iii)-alkyl species toward aniline: a DFT investigation.
Dalton Transactions ( IF 3.5 ) Pub Date : 2020-06-19 , DOI: 10.1039/d0dt01744b
Xinyu Xu 1
Affiliation  

Although formal Cu(III) species have been extensively proposed as key intermediates in a wide range of copper-catalyzed reactions, the precise reactivity of these species remains unexclusive. Commonly, a formal reductive elimination mechanism is proposed for the product formation step. In this work, through theoretical investigation of the reactivity between a formal Cu(III)-alkyl species and aniline, we demonstrated that a SN2-like mechanism could also be responsible for coupling product formation.

中文翻译:

正式的Cu(iii)-烷基物质对苯胺的反应性:DFT研究。

尽管形式繁多的Cu(III)物种已被广泛提议作为广泛的铜催化反应中的关键中间体,但这些物种的精确反应性仍不排除。通常,对于产物形成步骤提出了正式的还原消除机理。在这项工作中,通过对形式上的Cu(III)-烷基物种与苯胺之间反应性的理论研究,我们证明了类似S N 2的机制也可能负责偶联产物的形成。
更新日期:2020-07-07
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