Palladium(II) complexes are important in organometallic chemistry because they are easily stored and handled due to their electrophilicity and solubility in most common organic solvents. Here, we study the potential energy surface of the reaction of Pd(II)-catalyzed nucleophilic addition initiated by aminopalladation using density functional theory calculations and elucidate its mechanism. The results show that the reaction paths suggested in He et al. [32] are unlikely to occur due to the high energy of their reaction barriers. We also propose a new reaction path that can produce the corresponding products.

中文翻译：

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氨基钯引发Pd（II）催化亲核加成机理的理论研究

钯（II）配合物在有机金属化学中很重要，因为它们的亲电性和在大多数普通有机溶剂中的溶解性，因此易于存储和处理。在这里，我们使用密度泛函理论计算研究了由氨基钯引发的Pd（II）催化的亲核加成反应的势能面，并阐明了其机理。结果表明，He等人提出了反应路径。[32]由于它们的反应势垒的能量很高，因此不太可能发生。我们还提出了一条新的反应路线，可以生产相应的产品。