Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)

Teruo Atsumi, Tomohiro Abe, Kin Ya Akiba, Hiromi Nakai

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    6 Citations (Scopus)

    Abstract

    The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.

    Original languageEnglish
    Pages (from-to)892-899
    Number of pages8
    JournalBulletin of the Chemical Society of Japan
    Volume83
    Issue number8
    DOIs
    Publication statusPublished - 2010

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    Atoms
    Density functional theory
    Geometry
    Electrons

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

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    abstract = "The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.",
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    T1 - Theoretical study of hypervalent bonds in 1,6-diaza-1,6-dihydroand 1,6-dihydro-1,6-dioxapentalene systems with a heteroatom X at 6a position (X = 1416 group atoms)

    AU - Atsumi, Teruo

    AU - Abe, Tomohiro

    AU - Akiba, Kin Ya

    AU - Nakai, Hiromi

    PY - 2010

    Y1 - 2010

    N2 - The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.

    AB - The present study theoretically investigated hypervalent bonding systems with the skeleton of pentalene. Geometries and energetics were examined by density functional theory calculations with triple-zeta class basis sets. The bond energies of the OX and NX hypervalent three-center four-electron bonds were estimated. Furthermore, the relationships between the bond-switching equilibration reactions and the stabilities of the hypervalent bonding intermediates were examined.

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    U2 - 10.1246/bcsj.20100027

    DO - 10.1246/bcsj.20100027

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    JO - Bulletin of the Chemical Society of Japan

    JF - Bulletin of the Chemical Society of Japan

    SN - 0009-2673

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