Density functional theory (DFT) calculations were performed to examine the reaction pathway of Ni-catalyzed cross-coupling with organoaluminum through C–O bond cleavage. The results indicate that the strong Lewis acidity of organoaluminums significantly facilitates the transmetalation step, but not the oxidative addition or reductive elimination step.

中文翻译：

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DFT 研究为涉及有机铝介导的 C-O 键裂解的镍催化交叉偶联提供了机理见解

进行密度泛函理论 (DFT) 计算以检查 Ni 催化通过 C-O 键裂解与有机铝交叉偶联的反应途径。结果表明，有机铝的强路易斯酸性显着促进了金属转移步骤，但不利于氧化加成或还原消除步骤。