The present study employed density-functional theory (DFT) calculations to investigate the Suzuki-Miyaura Cross-Coupling reaction using single atom catalysis (SAC) via palladium or nickel. The reaction barriers for chloride bond cleavage in phenyl chloride were found to be 34.68 kJ/mol and 24.24 kJ/mol for palladium and nickel catalysts, respectively. During the transmetalation process, the energy barrier for boronic acid release from phenyl trihydroxyboronate using SAC via palladium and SAC via nickel was calculated to be 74.17 kJ/mol and 65.22 kJ/mol, respectively. The results indicated that in the oxidative addition and transmetalation reactions, the SAC via nickel outperforms the SAC via palladium, while the SAC via palladium excels in the reductive elimination reaction. These findings suggest the effectiveness of a SAC via nickel as a substitute for SAC via palladium in the synthesis of biphenyls in the Suzuki-Miyaura cross-coupling reaction.

中文翻译：

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探索铃木交叉偶联反应的能量学：钯和镍催化剂的计算研究

本研究采用密度泛函理论（DFT）计算来研究使用单原子催化（SAC）通过钯或镍进行的铃木-宫浦交叉偶联反应。对于钯和镍催化剂，苯氯中氯键断裂的反应势垒分别为 34.68 kJ/mol 和 24.24 kJ/mol。在金属转移过程中，使用通过钯的 SAC 和通过镍的 SAC 从三羟基硼酸苯酯中释放硼酸的能垒经计算分别为 74.17 kJ/mol 和 65.22 kJ/mol。结果表明，在氧化加成和金属转移反应中，镍SAC优于钯SAC，而钯SAC在还原消除反应中表现优异。这些发现表明，在 Suzuki-Miyaura 交叉偶联反应中合成联苯时，通过镍的 SAC 可以有效地替代通过钯的 SAC。