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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 1
BKCSDE 32(1)
January 20, 2011 

 
Title
Ab Initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound Between Dimethyl-Germylene Carbene(Me2Ge=C:) and Acetone
Author
Xiuhui Lu*, Xin Che, Zhenxia Lian, Yongqing Li
Keywords
Dimethyl-germylene carbene, Cycloadditional reaction, Potential energy surface
Abstract
The mechanism of the cycloaddition reaction of forming germanic bis-heterocyclic compound between singlet dimethylgermylene carbene and acetone has been investigated with CCSD(T)//B3LYP/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 is that the two reactants firstly form a four-membered ring carbene (RC4) through the [2+2] cycloaddition reaction. Due to sp2 hybridization of carbene C atom in RC4, RC4 further combines with acetone to form a reactant complexe (RC5). Due to the further sp3 hybridization of carbene C atom in RC4, RC5 isomerizes to a germanic bisheterocyclic compound (P6) via the transition state (TS5).
Page
89 - 94
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