Protonation and proton affinities of monosubstituted benzenes: a theoretical study

Abstract

We have performed an ab initio study of the protonation of some monosubstituted benzenes using a minimal basis set. According to our results molecular electrostatic potentials characterize compounds that protonate exclusively on the ring or on the substituent. There is a linear correlation between the proton affinities of those compounds that protonate on the ring and the 1s binding energy of the para-carbon atom.