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

    Research output: Contribution to journal › Article

    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

    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). / Atsumi, Teruo; Abe, Tomohiro; Akiba, Kin Ya; Nakai, Hiromi.

    In: Bulletin of the Chemical Society of Japan, Vol. 83, No. 8, 2010, p. 892-899.

    Research output: Contribution to journal › Article

    Atsumi, T, Abe, T, Akiba, KY & Nakai, H 2010, '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)', Bulletin of the Chemical Society of Japan, vol. 83, no. 8, pp. 892-899. https://doi.org/10.1246/bcsj.20100027
    Atsumi T, Abe T, Akiba KY, Nakai H. 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). Bulletin of the Chemical Society of Japan. 2010;83(8):892-899. https://doi.org/10.1246/bcsj.20100027
    Atsumi, Teruo ; Abe, Tomohiro ; Akiba, Kin Ya ; Nakai, Hiromi. / 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). In: Bulletin of the Chemical Society of Japan. 2010 ; Vol. 83, No. 8. pp. 892-899.
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