科研之友
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摘要
The mechanism of the cycloaddition reaction of forming a spiro-Si-heterocyclic ring compound between singlet dichloroalkylidenesilylene (Cl2C=Si:) and ethene has been investigated with 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 this reaction is that the 3p unoccupied orbital of Si in dichloroalkylidene and the pi orbital of ethene forming the pi -> p donor-acceptor bond, resulting in the formation of a three-membered ring intermediate. Ring-enlargement effect make the three-membered ring intermediate isomerizes to a four-membered ring silylene. Due to sp (3) hybridization of Si atom in the four-membered ring silylene, the four-membered ring silylene further combines with ethene to form a spiro-Si-heterocyclic ring compound.
- 出版日期2013-4
- 单位济南大学; 山东医学高等专科学校
