Ab initio study of the mechanism of forming a spiro-heterocyclic ring compound involving Si and Ge from dichlorosilylene germylidene(Cl2SiGe:) and formaldehyde

作者：Lu Xiuhui^*; Lian Zhenxia; Liu Dongting; Bao Weijie

来源：International Journal of Quantum Chemistry, 2013, 113(10): 1562-1567.

DOI：10.1002/qua.24361

• dichlorosilylene germylidene (Cl2Si=Ge:)
• spiro-heterocyclic ring compound
• reaction mechanism

The mechanism of the cycloaddition reaction between singlet dichlorosilylene germylidene (Cl2SiGe:) and formaldehyde has been investigated with the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it could be predicted that the reaction has one dominant reaction pathway. The reaction rule presented is that the two reactants first form a four-membered Si-heterocyclic ring germylene through the [2 + 2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge atom in the four-membered Si-heterocyclic ring germylene and the orbital of formaldehyde forming a p donoracceptor bond, the four-membered Si-heterocyclic ring germylene further combines with formaldehyde to form an intermediate. Because the Ge atom in intermediate undergoes sp3 hybridization after transition state, then, the intermediate isomerizes to a spiro-heterocyclic ring compound involving Si and Ge via a transition state.

• 出版日期2013-5-15
• 单位济南大学