Ab initio study of the mechanism of forming a spiro-Si-heterocyclic ring compound involving Ge from Cl2Ge=Si: and ethylene

作者：Bao Weijie; Han Junfeng; Lu Xiuhui^*

来源：Research on Chemical Intermediates, 2013, 39(9): 4213-4220.

DOI：10.1007/s11164-012-0937-7

• Cl2Ge=Si
• Spiro-Si-heterocyclic ring compound
• Cycloaddition reaction
• Potential energy profile

The mechanism of the cycloaddition reaction between singlet Cl2Ge=Si: and ethylene has been investigated with the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has a 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 Ge-heterocyclic ring silylene. Due to sp(3) hybridization of the Si: atom in the four-membered Ge-heterocyclic ring silylene, the four-membered Ge-heterocyclic ring silylene further reacts with ethylene to form a spiro-Si-heterocyclic ring compound involving Ge.

• 出版日期2013-11
• 单位济南大学