Ab initio study of the reaction between silylene germylidene (H2Si=Ge:) and ethene to form a bis-heterocyclic compound containing Si and Ge

作者：Liu, Dongting^*; Lian, Zhenxia; Lu, Xiuhui

来源：Progress in Reaction Kinetics and Mechanism, 2013, 38(2): 197-203.

DOI：10.3184/146867813X13632857557617

• silylene germylidene (H2Si=Ge:)
• cycloaddition reaction
• potential energy profile

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 sp(3) hybridisation of the Ge: atom in INT1, the latter further combines with ethene to form a bis-heterocyclic product containing Si and Ge (P2).

• 出版日期2013
• 单位济南大学