Reactivity of a formal Cu(III)-alkyl species toward aniline: a DFT investigation

Xu Xinyu

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Reactivity of a formal Cu(III)-alkyl species toward aniline: a DFT investigation

机译：正式Cu（III）-烷基物种对苯胺的反应性：DFT调查

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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 S(N)2-like mechanism could also be responsible for coupling product formation.

机译：虽然正式的Cu（III）物种被广泛提出作为各种铜催化反应中的关键中间体，但这些物种的确切反应性仍然是不可分割的。通常，提出了正式的还原消除机制，用于产品形成步骤。在这项工作中，通过对正式Cu（III） - 烷基物种和苯胺之间的反应性的理论研究，我们证明了S（n）2样机制也可以负责偶联产物形成。

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《Dalton transactions: An international journal of inorganic chemistry》 |2020年第26期|共5页
作者
Xu Xinyu;
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Tsinghua Univ Dept Chem Beijing 100084 Peoples R China;

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正文语种 eng
中图分类化学;无机化学;
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2. Reactivity of a formal Cu(III)-alkyl species toward aniline: a DFT investigation [J] . Xu Xinyu Dalton transactions: An international journal of inorganic chemistry . 2020,第26期

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机译：在芳香族添加剂存在下聚合苯胺和烷基环取代苯胺

Reactivity of a formal Cu(III)-alkyl species toward aniline: a DFT investigation

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