A theoretical study of benzene protonation

Tomás Sordo, Juan Bertrán, Enric Canadell

    Research output: Contribution to journalArticleResearchpeer-review

    23 Citations (Scopus)


    The structures of σ and π complexes of C<inf>6</inf>H <inf>7</inf><sup>+</sup> are examined by both MINDO/3 and ab initio methods. The crucial role played by full optimization of the geometry is established. From the examination of the potential energy surface it appears that there are two different channels for benzene protonation, one through the π complex, and the other leading directly to the σ complex. The π complex may be considered to be a transition state for the intramolecular isomerization of the σ complex.
    Original languageEnglish
    Pages (from-to)1486-1489
    JournalJournal of the Chemical Society, Perkin Transactions 2 (2001)
    Issue number11
    Publication statusPublished - 1 Jan 1979


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