Ab initio study of the mechanism of the formation of a bis-heterocyclic compound containing Si and Ge by reaction of germylene silylene (H2Ge=Si:) and ethene

作者：Lu, Xiuhui^*; Han, Junfeng; Lian, Zhenxia; Li, Yongqing

来源：Journal of the Serbian Chemical Society, 2011, 76(10): 1395-1401.

DOI：10.2298/JSC100921124L

• germylene silylene
• reaction mechanism
• potential energy profile

The mechanism of the cycloaddition reaction between singlet state germylene silylene (H2Ge=Si:) and ethene was investigated by the CCSD(T)////MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has only 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 with Ge (INT1). Due to sp(3) hybridization of the Si atom in four-membered ring silylene with Ge (INT1), INT1 further reacts with ethene to form a bis-heterocyclic compound with Si and Ge (P2).

• 出版日期2011
• 单位济南大学