Computational Study on Pd-Catalyzed ipso,meta-Dimethylation of ortho-Substituted Iodoarene: Mechanisms and the Role of Base

Density functional theory (DFT) calculations were performed to study Pd-catalyzed ipso,meta-dimethylation reaction of ortho-substituted iodoarenes. In the presence of K2CO3, aryl−I oxidative addition on Pd(0) catalysts can generate arylpalladium(II) intermediate,...