Toward a mechanistic understanding of oxidative homocoupling: the Glaser-Hay reaction

Jover Jesus; Spuhler Philipp; Zhao LigangMcArdle CiaranMaseras Feliu

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Toward a mechanistic understanding of oxidative homocoupling: the Glaser-Hay reaction

机译：迈向对氧化均匀耦合的机械理解：Glaser-Hay反应

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The copper-catalyzed oxidative homocoupling of terminal alkynes has been studied with DFT methods. The role of Cu(I) or Cu(II) as the initial oxidation state as well as the effect of the changes in the substrate and the base have been examined. Oxidants responsible for outer-and inner-sphere electron transfer processes have also been investigated. The Cu/O-2 interactions, which arise when dioxygen is employed as the oxidant, have been studied explicitly to fully describe the 4-electron reduction process, providing a plausible mechanism that could serve as a model for other aerobic oxidative couplings. The obtained results completely agree with the reported experimental data: the computed free energy barriers are low enough for the reactions to proceed at room temperature, and electron-poor alkynes and stronger bases lead to faster reactions.

机译：已使用DFT方法研究了末端炔烃的铜催化氧化氧化均匀耦合。 Cu（i）或Cu（ii）作为初始氧化态以及底物和碱基变化的作用。还研究了负责外球性电子转移过程的氧化剂。当采用二氧化剂作为氧化剂时，出现的CU/O-2相互作用已被明确研究以充分描述4电子还原过程，从而提供了一种合理的机制，该机制可以作为其他有氧氧化偶联的模型。获得的结果完全与报道的实验数据一致：计算出的自由能屏障足够低，足以在室温下进行反应，并且电子贫乏的炔烃和更强的碱会导致更快的反应。

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来源
《Catalysis science & technology》 |2014年第12期|4200-4209|共10页
作者
Jover Jesus; Spuhler Philipp; Zhao LigangMcArdle CiaranMaseras Feliu;
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作者单位

Henkel AG & Co KGaA, D-40589 Dusseldorf, Germany;

Inst Chem Res Catalonia ICIQ, Tarragona 43007, Catalonia, Spain;

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原文格式 PDF
正文语种英语
中图分类汉语教学;
关键词
alkynes; Oxidative Coupling; oxygenRoom temperatureOxidantsDioxygenREACTIONelectron transferOxidation StateRedox processes;

机译：炔烃;氧化耦合;氧气温度氧化剂二氧氧化脱氧电解氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化氧化剂的过程;

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Toward a mechanistic understanding of oxidative homocoupling: the Glaser-Hay reaction

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