Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Yasuaki Kikuchi, Motoki Ishii, Kin ya Akiba, Hiromi Nakai

    Research output: Contribution to journalArticle

    10 Citations (Scopus)


    The existence of hexacoordinate hypervalent carbon compounds is discovered theoretically. Kohn-Sham orbitals related to three-center four-electron bonds are obtained for a compound, in which two 2,6-bis(p-methylphenyloxymethyl)phenyl groups are bonded to a carbon atom. Estimated bond energies confirm the existence of the hypervalent bond between carbon and oxygen atoms.

    Original languageEnglish
    Pages (from-to)37-41
    Number of pages5
    JournalChemical Physics Letters
    Issue number1-3
    Publication statusPublished - 2008 Jul 20


    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Surfaces and Interfaces
    • Condensed Matter Physics

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