Density functional theory study of a mechanism of formation of a spiro heterocycle with the Ge spiroatom from dimethylgermylidene germylene (Me2Ge=Ge:) and ethylene

descriptionPublicationkeyboard_double_arrow_right Article 01 Dec 2013 English Publisher:Springer Science and Business Media LLCJournal:Russian Chemical Bulletin, volume 62, pages 2,574-2,578 (issn: 1066-5285, eissn: 1573-9171,

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Authors: X. H. Lu; Y. Q. Li; D. T. Liu; W. J. Bao;

doi: 10.1007/s11172-013-0375-8

Density functional theory study of a mechanism of formation of a spiro heterocycle with the Ge spiroatom from dimethylgermylidene germylene (Me2Ge=Ge:) and ethylene

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Abstract

The B3LYP/6-311++G** study of the mechanism of the cycloaddition of singlet 2,2-dimethyl-1,2-digermavinylidene (Me2Ge=Ge:) to ethylene was performed. [2+2] Cycloaddition of the reactants first produced four-membered cyclic germylene, then the interaction of unoccupied 4p orbital of the Ge atom with the π orbital of another ethylene molecule yielded intermediate with the π → p donor-acceptor bond. Isomerization of this intermediate via low-laying transition state resulted in spirocyclic compound with the sp3 hybridized Ge spiroatom.

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University of Jinan
China (People's Republic of)

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