Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yusuke Yamauchi, Kin Ya Akiba, Hiromi Nakai

    Research output: Contribution to journalArticle

    10 Citations (Scopus)

    Abstract

    The energy of a 10-S-3 hypervalent, i.e., N-S-N, bond was theoretically determined to be 60.6kcal/mol using bond energy density analysis with the density functional theory. Upon rotation of the pyrimidine ring of a sulfurane compound, the hypervalent bond is broken. The total energy of the system changes by 15.7kcal/mol. The broken N-S bond is destabilized by 56.5 kcal/mol, while another is stabilized by 44.2 kcal/mol. The results support previous experimental data.

    Original languageEnglish
    Pages (from-to)1120-1121
    Number of pages2
    JournalChemistry Letters
    Volume36
    Issue number9
    DOIs
    Publication statusPublished - 2007 Sep 5

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    Density functional theory
    Derivatives
    pyrimidine

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives. / Yamauchi, Yusuke; Akiba, Kin Ya; Nakai, Hiromi.

    In: Chemistry Letters, Vol. 36, No. 9, 05.09.2007, p. 1120-1121.

    Research output: Contribution to journalArticle

    Yamauchi, Yusuke ; Akiba, Kin Ya ; Nakai, Hiromi. / Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives. In: Chemistry Letters. 2007 ; Vol. 36, No. 9. pp. 1120-1121.
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