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Ab Initio Study of Mechanism of Forming Spiro-Heterocyclic Ring Compound Involving Si and Ge from Dichlorosilylene Germylidene (Cl2Si-Ge:) and Acetone
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  • Ab Initio Study of Mechanism of Forming Spiro-Heterocyclic Ring Compound Involving Si and Ge from Dichlorosilylene Germylidene (Cl2Si-Ge:) and Acetone
  • Ab Initio Study of Mechanism of Forming Spiro-Heterocyclic Ring Compound Involving Si and Ge from Dichlorosilylene Germylidene (Cl2Si-Ge:) and Acetone
저자명
Liu. Dongting,Ji. Hua,Lu. Xiuhui
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2012년|33권 12호|pp.4079-4083 (5 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The mechanism of the cycloaddition reaction between singlet state dichlorosilylene germylidene ($Cl_2Si=Ge:$) and acetone has been investigated with B3LYP/6-$31G^*$ and B3LYP/6-$31G^{**}$ method, from the potential energy profile, we predict that the reaction has one dominant reaction pathway. The presented rule of the reaction is that the two reactants firstly form a Si-heterocyclic four-membered ring germylene through the [2+2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge atom in the Si-heterocyclic four-membered ring germylene and the ${pi}$ orbital of acetone forming a ${pi}{ ightarrow}p$ donor-acceptor bond, the Si-heterocyclic four-membered ring germylene further combines with acetone to form an intermediate. Because the Ge atom in the intermediate hybridizes to an $sp^3$ hybrid orbital after the transition state, then, the intermediate isomerizes to spiro-heterocyclic ring compound involving Si and Ge (P4) via a transition state.