Ab initio study of the reaction between silylene germylidene (H 2 Si = Ge:) and ethene to form a bis-heterocyclic compound containing Si and Ge

Abstract

The mechanism of the cycloaddition reaction between singlet state silylene germylidene (H₂Si = Ge:) and ethene has been investigated with the CCSD(T)//MP2/6-31G^* method; from the potential energy profile, we predict that the reaction has one dominant reaction pathway. This dominant pathway has the two reactants firstly forming a Si-heterocyclic four-membered ring germylene (INT1) through a [2 + 2] cycloaddition reaction. Due to the sp³ hybridisation of the Ge: atom in INT1, the latter further combines with ethene to form a bis-heterocyclic product containing Si and Ge (P2).