Theoretical Study on the Cycloaddition Reaction of Dichlorosilylene and Ethylene or/and Formaldehyde

The mechanism of the cycloaddition reaction of singlet dichlorosilylene and ethylene or/and formaldehyde has been studied by RHF/6-31G* gradient method. The electron correlation energies of all the structures are calculated by using second-order Moller-Plesset perturbation theory (MP2). The results show that the two reaction proceesses are both two steps: (1) dichlorosilylene and ethylene or/and formaldehyde form an intermediate complex respectively, which is a exothermal reaction with no barrier; (2) two intermediate complexes isomerized to the products respectively, the barriers of the two reactions are 97. 43 and 103. 29 kJ/mol at MP2/6-31G*//6-31G* with zero-point energies correction level.