Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether

► The two propargyl ether derivatives with n-butyl vinyl ether precede similar mechanism. ► For both the two reactions, the intramolecular nucleophilic addition is the rate-determining step. ► The present results provide a theoretical validation for the mechanism proposed by Iwasawa.