A QUANTUM CHEMICAL INVESTIGATION OF THE ANISOLE RADICAL CATION WITH INCLUSION OF AQUEOUS SOLVATION EFFECTS

Open-shell restricted SCF calculations were performed on the anisole radical cation which yielded spin densities at the various ring carbon atoms. By use of the McConnell relationship the calculated spin densities were correlated with the experimentally known ESR hyperfine coupling constants of the ring hydrogens. The correlation between theory and experiment is only fair. It can be improved by considering the effect of solvation on the spin density distribution in the anisole radical cation. This is done by using a new and simple screening method which consists of modifying the one-electron potential at those atoms effected by solvation.