Protonation and proton affinities of monosubstituted benzenes: a theoretical study
- 1 January 1979
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 6,p. 741-746
- https://doi.org/10.1039/p29790000741
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.Keywords
This publication has 0 references indexed in Scilit: