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

Author： Bao Weijie Li Yongqing Lu Xiuhui

ISSN： 1040-0400

Source： Structural Chemistry, Vol.24, Iss.5, 2013-10, pp. : 1615-1619

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Abstract

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 π orbital of ethene forming a π → 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 sp³ hybridization after transition state, then the intermediate isomerizes to a spiro-Ge-heterocyclic ring compound via a transition state.