“In silico” mechanistic studies as predictive tools in microwave-assisted organic synthesis

Abstract

Computational calculations can be used as a predictive tool in Microwave-Assisted Organic Synthesis (MAOS). A DFT study on Intramolecular Diels–Alder reactions (IMDA) indicated that the activation energy of the reaction and the polarity of the stationary points are two fundamental parameters to determine “a priori” if a reaction can be improved by using microwave irradiation.