Density functional theory study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2Ge=Ge: and ethene

作者：Bao Weijie; Li Yongqing; Lu Xiuhui^*

来源：Structural Chemistry, 2013, 24(5): 1615-1619.

DOI：10.1007/s11224-013-0199-z

• H2Ge=Ge
• Spiro-Ge-heterocyclic ring compound
• Cycloaddition reaction

The mechanism of the cycloaddition reaction between singlet H2Ge=Ge: and ethene has been investigated by the B3LYP/6-311 ++G** method. From the potential energy profile and change of Gibbs free energy, it could be predict that the reaction has only one dominant reaction pathway at 298 K and 149.825 kPa. The reaction rule presented is that the two reactants first form a four-membered Ge-heterocyclic ring germylene through the [2 + 2] cycloaddition reaction; because of the 4p unoccupied orbital of Ge: atom in the four-membered Ge-heterocyclic ring germylene and the pi orbital of ethene forming a pi -> p donor-acceptor bond, the four-membered Ge-heterocyclic ring germylene further combines with ethene to form an intermediate; and because the Ge: atom in intermediate happens sp(3) hybridization after transition state, then the intermediate isomerizes to a spiro-Ge-heterocyclic ring compound via a transition state.

• 出版日期2013-10
• 单位济南大学