Topological studies on IRC paths of the isomerization reaction of silicon methyl-nitrene

On the basis of kinetic study of isomerization reaction of H3Si-N, ab initio (RHF, UHF/6-31G ) calculations on some points of the singlet and triplet reaction paths were carried out. The breakage and formation of chemical bond in the reaction are discussed. The calculated results show that there is a transitional structure of three-mem-bered ring on each of reaction paths. A structural transition region and a structural transition state in both of studied reaction are found. Our previous conclusion that the structure transition state (STS) always appears before the energy transition state (ETS) in endothermic reaction and after ETS in exothermic reaction is further confirmed. The relationship between the change of spin density distribution and the structural transition state are investigated.