Recently,Baos group have reported the synthesis of 3,5-disubstituted pyrazole and 3,5-disubstituted isoxazoles in excellent yields.[1,2] In this work,we aim to disclose the detailed mechanism for the title reactions(Scheme 1)using the density functional theory(DFT).[3] The calculated results indicate that the favorable mechanism of this kind of reaction generally contains four processes: the Cope-type hydroamination reaction,the bimolecular proton transfers,the electrophilic addition,and another bimolecular proton transfer.The computational results demonstrate that the novel bimolecular proton transfer process is a stepwise manner and the first step of the bimolecular proton transfer process is calculated to be the rate-determining step in both of the two reactions,and the energy barriers of them are 28.45 kcal/mol and 31.07 kcal/mol,respectively.