An ab initio study of the mechanism of formation of a silicic bis-heterocyclic compound from silylenesilylene (H2Si=Si:) and ethene

Abstract

The mechanism of the cycloaddition reaction of the formation of a silicic bis-heterocyclic compound between singlet state silylenesilylene (H2Si=Si:) and ethene wasi investigated by the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has one dominant reaction pathway. The presented rule of the dominant reaction pathway is that the [2+2] cycloaddition effect of the two reactants leads to the formation of a four-membered ring silylene (INT1). When the four-membered ring silylene (INT1) interacts with ethene, due to sp3 hybridization of the Si: atom in four-membered ring silylene (INT1), the four-membered ring silylene (INT1) further combines with ethene to form a silicic bis-heterocyclic compound (P2).