The role of solvent in the mechanism of protonation of benzene and ethylene

Tomás Sordo, Monserrat Arumi, Juan Bertrán

    Research output: Contribution to journalArticleResearchpeer-review

    11 Citations (Scopus)

    Abstract

    The hypersurfaces for protonation of benzene and ethylene by H<sup>+</sup> and H<inf>3</inf>O<sup>+</sup> species have been studied by means of the MINDO/3 method. Proton solvation reduces the heat of the exothermic reactions, and changes their mechanism. Electrophilic attack is accompanied by desolvation of the proton with this process beginning late in the reaction, the transition state having been passed long before.
    Original languageEnglish
    Pages (from-to)708-712
    JournalJournal of the Chemical Society, Perkin Transactions 2
    Issue number4
    DOIs
    Publication statusPublished - 1 Jan 1981

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