Theoretical study on the mechanism of the nucleophilic addition reaction between silyleneimine and w

Ab initio and DFT(B3LYP) calculations using the 6-31G~(**) basis set were employed to study the mechanism of the nucleophilic addition reaction between silyleneimine and water . The structures of the reactants, intermediate complex, transition state and product were completely optimized by the Berny energy gradient technique , and the transition state was characterized by vibration frequency analysis. The reaction was found to be strongly exothermic and proceed in two steps:1) Two molecules form an interme...