EFFECT OF SOLVATION ON THE CHARGE-DISTRIBUTION OF A SERIES OF ANIONIC, NEUTRAL, AND CATIONIC SPECIES - A QUANTUM MOLECULAR SIMILARITY STUDY

The changes in the charge distribution induced upon solvation for a se ries of small anionic, neutral, and cationic species have been analyze d. The effect of solvent polarization on the solute wave function has been introduced from high-level ab initio self-consistent reaction fie ld calculations. Determination of quantum molecular similarity measure s allows us to quantify the redistribution of the charge density and t he changes in Coulombic repulsions under the effect of hydration and e stablish some general trends depending on the electronic nature of the species.