Theoretical investigation on the Pt(ІІ)-catalyzed tandem migration reactions of propargylic carboxylates

By carrying out density functional theory (DFT) calculations, we have performed a detailed mechanism study on the Pt(II)-catalyzed tandem migration reactions of propargylic carboxylates. Our calculated results suggest that the 1,2-H migration and 1,2-allyl migration are the key paths for the reaction of 4-(allyloxy)-1,4-diphenylbut-2-ynyl acetate (1A), and the 1,2-H migration path is favored. For the reaction of another reactant, the double 1,2-acyloxy migration path is suitable. Due to the steric factor, butenyl migration is unfavored in the reactant of She’s experiment. Our computational results are in agreement with the experimental findings of Liang et al. and She et al.