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.
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - 1 Jan 1981|