Role of Acetate and Water in the Water-Assisted Pd(OAc)2-Catalyzed Cross-Coupling of Alkenes with N-Tosyl Hydrazones: A DFT Study

The reaction mechanism for the palladium(I)-catalyzed cross-coupling of N-tosyl hydrazone Si with alkene S2 has been studied with the help of density functional calculations. The acetate present in the catalyst was found to directly participate in the reaction. The tBuO(-) group that was added in excess into the reaction system plays an important role in forming the new C=C double bond. In addition, we clarified how water plays an assisting role to promote the catalytic reaction studied.