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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 12
BKCSDE 33(12)
December 20, 2012 

Ab Initio Study of Mechanism of Forming Spiro-Heterocyclic Ring Compound Involving Si and Ge from Dichlorosilylene Germylidene (Cl2Si=Ge:) and Acetone
Dongting Liu, Hua Ji, Xiuhui Lu*
Dichlorosilylene germylidene (Cl2Si=Ge:), Spiro-heterocyclic ring compound, Reaction mechanism
The mechanism of the cycloaddition reaction between singlet state dichlorosilylene germylidene (Cl2Si=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 fourmembered ring germylene and the π orbital of acetone forming a π→p donor-acceptor bond, the Siheterocyclic four-membered ring germylene further combines with acetone to form an intermediate. Because the Ge atom in the intermediate hybridizes to an sp3 hybrid orbital after the transition state, then, the intermediate isomerizes to spiro-heterocyclic ring compound involving Si and Ge (P4) via a transition state.
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