title: "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.
authors.affiliation: Department of Organic Chemistry, University of Castilla-La Mancha, E-13071, Ciudad Real, Spain.
authors.forename: A M
authors.initials: AM
authors.lastname: Rodriguez
authors.forename: P
authors.initials: P
authors.lastname: Prieto
authors.forename: A
authors.initials: A
authors.lastname: de la Hoz
authors.forename: A
authors.initials: A
authors.lastname: Díaz-Ortiz