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Ab Initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound between Dimethyl-Germylene Carbene (Me2Ge=C:) and Acetone
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  • Ab Initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound between Dimethyl-Germylene Carbene (Me2Ge=C:) and Acetone
  • Ab Initio Study of Mechanism of Forming Germanic Bis-Heterocyclic Compound between Dimethyl-Germylene Carbene (Me2Ge=C:) and Acetone
저자명
Lu. Xiuhui,Che. Xin,Lian. Zhenxia,Li. Yongqing
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2011년|32권 1호|pp.89-94 (6 pages)
발행정보
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 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 $sp^2$ hybridization of carbene C atom in RC4, RC4 further combines with acetone to form a reactant complexe (RC5). Due to the further $sp^3$ hybridization of carbene C atom in RC4, RC5 isomerizes to a germanic bisheterocyclic compound (P6) via the transition state (TS5).