Xiu-hui Lu, Jun-feng Han, Hai-bin Yu, Zhen-xia Lian. Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 533-537. doi: 10.1088/1674-0068/23/05/533-537
Citation: Xiu-hui Lu, Jun-feng Han, Hai-bin Yu, Zhen-xia Lian. Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 533-537. doi: 10.1088/1674-0068/23/05/533-537

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

doi: 10.1088/1674-0068/23/05/533-537
  • Received Date: 2010-01-29
  • The mechanism of the cycloaddition reaction of forming a silicic bis-heterocyclic compound between singlet dimethylmethylenesilylene (Me2C=Si:) and ethene has been investigated with the 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 π orbital of ethene forming the π→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 sp3 hybridization of Si atom in P2, P2 further combines with ethene to form a silicic bis-heterocyclic compound.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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

doi: 10.1088/1674-0068/23/05/533-537

Abstract: The mechanism of the cycloaddition reaction of forming a silicic bis-heterocyclic compound between singlet dimethylmethylenesilylene (Me2C=Si:) and ethene has been investigated with the 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 π orbital of ethene forming the π→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 sp3 hybridization of Si atom in P2, P2 further combines with ethene to form a silicic bis-heterocyclic compound.

Xiu-hui Lu, Jun-feng Han, Hai-bin Yu, Zhen-xia Lian. Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 533-537. doi: 10.1088/1674-0068/23/05/533-537
Citation: Xiu-hui Lu, Jun-feng Han, Hai-bin Yu, Zhen-xia Lian. Ab initio Study on Mechanism of Forming a Silicic Bis-Heterocyclic Compound Between Dimethylmethylenesilylene and Ethene[J]. Chinese Journal of Chemical Physics , 2010, 23(5): 533-537. doi: 10.1088/1674-0068/23/05/533-537

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