REACTION FIELD EFFECTS ON THE ELECTRONIC-STRUCTURE OF CARBON RADICAL AND IONIC CENTERS

We examine solvent effects on carbon radical and ionic centers of HCXY by including a self‐consistent reaction‐field into the AM1 and MNDO electronic structure models to mimic dielectric effects. We find that such concepts as merostability are principally solvent effects, and that, as expected, molecules with large dipoles or with charge assymmetry are stabilized more by solvent than those with atoms that are more electrically neutral. Of some importance in this study is the finding that conformation is also dependent on solvation and that change in geometry must be considered if an accurate estimate is to be made of energy differences such as those examined in the calculations of merostabilization. Copyright © 1990 John Wiley & Sons, Inc.