Ab initio study of mechanism of the formation of a silicic bis-heterocyclic compound in the reaction of silylenesilylene (H2Si=Si:) with ethene

作者：Lu Xiuhui^*; Shi Leyi; Li Yongqing; Wang Zhina

来源：Journal of the Serbian Chemical Society, 2012, 77(1): 75-81.

DOI：10.2298/JSC110115119L

• silylenesilylene (H2Si=Si:)
• cycloaddition reaction
• potential energy profile

The mechanism of the cycloaddition reaction of the formation of a silicic bis-heterocyclic compound between singlet state silylenesilylene (H2Si=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 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 (INT1). When the four-membered ring silylene (INT1) interacts with ethene, due to sp(3) hybridization of the Si: atom in four-membered ring silylene (INT1), the four-membered ring silylene (INT1) further combines with ethene to form a silicic bis-heterocyclic compound (P2).

• 出版日期2012
• 单位济南大学