Gonzalo J. Mena-Rejón

The Effect of SolvationSphere Composition on theNucleophilic Substitution Mechanism: The Hunt for the Elusive CarbocationIntermediate

Abstract Despite its ubiquity, the SN1 carbocation intermediate and its reaction profile have remained computationally elusive, owing to the sensitivity to the number of solvating molecules and the flat potential energy surface. The ionization step for solvolysis of tert-butyl ch...