Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between dimethylsilylene germylidene (Me_2Si=Ge:) and ethene

摘要

The mechanism of the cycloaddition reaction between singlet dimethylsilylene germylidene (Me _2 Si=Ge:) and ethene has been investigated with the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rules presented is that the two reactants firstly form a Si -heterocyclic four-membered ring germylene through the [2+2] cycloaddition reaction. Due to the sp ~3 hybridization of the Ge: atom in Si -heterocyclic four-membered ring germylene, the Si -heterocyclic four-membered ring germylene further combined with ethene to form a bis-heterocyclic product with Si and Ge (P2).