Theoretical study on mechanism of cycloaddition reaction of difluorosilylene with formaldehyde

The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps: 1) Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier. 2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is: 127.28 kJ . mol(-1)(MP2/6-311G*//6-311G*).