Ab initio study of the formation of bis-heterocyclic compound involving Si and Ge from dichlorosilylene germylidene (Cl2Si=Ge:) and ethene

The mechanism of the cycloaddition reaction between singlet state dichlorosilylene germylidene (Cl₂Si=Ge:) and ethene has been investigated with CCSD(T)//MP2/6-31G* method, from the potential energy profile, we predict that the reaction has one dominant reaction pathway. The presented rule of the reaction 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 the ethene to form a bis-heterocyclic compound with Si and Ge.