Ab initio study of mechanism of forming a spiro-heterocyclic ring compound with Si and Ge between dimethylsilylene germylidene (Me2Si = Ge:) and acetone

作者：Lu Xiuhui^*; Lian Zhenxia; Li Yongqing; Wang Zhina

来源：Journal of Molecular Modeling, 2012, 18(9): 4209-4215.

DOI：10.1007/s00894-012-1415-2

• Dimethylsilylene germylidene (Me2Si=Ge:)
• Potential energy profile
• Spiro-heterocyclic ring compound

The mechanism of the cycloaddition reaction between singlet state dimethylsilylene germylidene (Me2Si = Ge:) and acetone has been investigated with CCSD(T)//B3LYP/6-31G* method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rules presented are that the two reactants first 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 -> 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 happens sp(3) hybridization after transition state, then, the intermediate isomerizes to a spiro-heterocyclic ring compound with Si and Ge via a transition state.

• 出版日期2012-9
• 单位济南大学