Prediction of organic reaction products: Determining the best reaction conditions

We describe some of our most recent achievements concerning the selection o f the best set of reaction conditions for a specific reaction. In particula r, we will concentrate on the selection of the best solvent to minimize sid e reactions. The solvent should favor a kinetically controlled reaction if it is a good solvent for the transition state and a bad solvent for the gro und state, decreasing the activation energy. Consequently, we need the desc riptions of the transition state and of the state solvation. We generally a pply the principle of "similarity in solvation"; i.e., we calculate an appr oximate similarity between reactants, transition states, and solvent molecu les. The more the former are similar to the latter, the more they are solva ted. This permits the selection and the ordering of the solvents. We consid ered other aspects of reaction conditions that will be briefly commented on . Some results will be presented to illustrate the power of the method.