A theoretical study of benzene protonation

Tomás Sordo, Juan Bertrán, Enric Canadell

Research output: Contribution to journalArticleResearchpeer-review

23 Citations (Scopus)

Abstract

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)
Volume0
Issue number11
DOIs
Publication statusPublished - 1 Jan 1979

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