Topological Studies on IRC Paths of the Isomerization Reaction of Silyl Borene

On the bases of kinetic process study of isoimerization reaction of H₃Si-B, ab initio(RHF, UHF/6- 31^**) calculations on some point of the singlet and triplet reaction paths were carried out. It was paid more attention to the investigation of the topological properties of electronic density distribution along the reaction path. The breakage or formation of the chemical bond in the reaction are also disscussed. It can be conduded from the calculated results that there is a transitional structure of three-membered ring on the reaction path. It was also found "the structure transition region" and" the structure transition state" in the studied reaction. The present work approved further the view point we had proposed that the structure transition state (STS) are always before or behind the energy transition state (ETS). And the conclusition is also express the "local-concerted reaction" successfully.