The model cross-coupling of EtBr with EtMgCl mediated by Ni(pi-allyl)(2) proceeds by a catalytic cycle commencing with transmetalation establishing a novel Mg-allyl interaction, followed by Mg-assisted oxidative addition (the rate-determining step), followed by reductive elimination having much lower barrier than 2 competing beta-hydride elimination pathways, and completed by departure of MgBrCl.

中文翻译：

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一个交叉偶联和两个β-氢化物消除途径之间的精细平衡：Ni（pi-烯丙基）（2）催化的烷基卤化物和烷基格氏试剂的交叉偶联的DFT机理研究。

由Ni（pi-allyl）（2）介导的EtBr与EtMgCl的模型交叉偶联通过催化循环开始，并进行过渡金属化以建立新的Mg-烯丙基相互作用，然后进行Mg辅助氧化加成（速率确定步骤） ，然后进行还原性消除，其势垒比2种竞争性β-氢化物消除途径低得多，并通过MgBrCl的离去而完成。