Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene

作者：Lu, Xiu-hui^*; Han, Jun-feng; Yu, Hai-bin; Lian, Zhen-xia

来源：Chinese Journal of Chemical Physics, 2010, 23(5): 533-537.

DOI：10.1088/1674-0068/23/05/533-537

• Dimethylmethylenesilylene
• Reaction mechanism
• Potential energy surface

The mechanism of the cycloaddition reaction of forming a silicic bis-heterocyclic compound between singlet dimethylmethylenesilylene (Me(2)C=Si:) and ethene has been investigated with CCSD(T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that, this reaction has one dominant channel. The presented rule of this dominant channel: the 3p unoccupied orbital of Si in dimethylmethylenesilylene and the pi orbital of ethene forming the pi -> p donor-acceptor bond, resulting in the formation of three-membered ring intermediate (INT1); INT1 then isomerizes to a four-membered ring silylene (P2), which is driven by ring-enlargement effect; due to sp(3) hybridization of Si atom in P2, P2 further combines with ethene to form a silicic bis-heterocyclic compound.

• 出版日期2010-10
• 单位济南大学