The reaction mechanisms for palladium-catalyzed acyl and nickel-catalyzed biaryl Suzuki-Miyaura cross-coupling of N-acetyl-amide with arylboronic acid have been investigated via density functional theory (DFT) calculations. The calculations demonstrated that two catalysts Ni/PCy₃ and Pd/PCy₃ lead to different catalytic cycles. In the case of Ni/PCy₃ catalyst, the favorable catalytic cycle to give product biaryl contains four steps, oxidative addition, transmetallation, decarbonylation, and reductive elimination. In the case of Pd/PCy₃ catalyst, the favorable catalytic cycle to yield product ketone proceeds by three steps, oxidative addition, transmetallation and reductive elimination. Present calculations are consistent with the experimental results and could provide new insights into the development of Pd and Ni catalysts for highly selective reactions.

通过密度泛函理论（DFT）计算研究了钯催化的酰基和镍催化的联芳基Suzuki-Miyaura交叉偶联N-乙酰基酰胺与芳基硼酸的反应机理。计算表明，两种催化剂Ni / PCy ₃和Pd / PCy ₃导致不同的催化循环。在Ni / PCy ₃催化剂的情况下，产生产物联芳基的有利催化循环包含四个步骤：氧化加成，金属转移，脱羰基和还原消除。对于Pd / PCy ₃催化剂，产生产物酮的有利催化循环通过氧化加成，金属转移和还原消除三个步骤进行。目前的计算与实验结果是一致的，并且可以为用于高选择性反应的Pd和Ni催化剂的开发提供新的见解。