Solvent Effects on the π~* ← n Transition of Acetone in Various Solvents: Direct Reaction Field Calculations

摘要

The direct reaction field model was used to calculate the solvent shift of the n-π~* transition of acetone in eight different solvents. The computed shifts correspond excellently to experimental values. We found that dispersion interactions are an essential part of the model for correctly describing the shifts in both polar and apolar solvents. Improving the quality of the basis set generally improves the results, mainly due to an increase in electrostatic interactions.