title: Computational calculations in microwave-assisted organic synthesis (MAOS). Application to cycloaddition reactions.
abstract: Computational calculations represent a very useful tool to study separately the occurrence of thermal and non-thermal effects of microwave irradiation through the determination of the thermodynamic and kinetic parameters of the reaction. In this paper, we approach the computational study of two previously reported cycloaddition reactions. All of the outcomes indicate the presence of a thermal effect alone for the microwave irradiation that produces changes in the regioselectivity or in the reaction mechanism.
authors.affiliation: Department of Organic Chemistry, University of Castilla-La Mancha, E-1307, Ciudad Real, Spain.
authors.forename: A
authors.initials: A
authors.lastname: de Cózar
authors.forename: M C
authors.initials: MC
authors.lastname: Millán
authors.forename: C
authors.initials: C
authors.lastname: Cebrián
authors.forename: P
authors.initials: P
authors.lastname: Prieto
authors.forename: A
authors.initials: A
authors.lastname: Díaz-Ortiz
authors.forename: A
authors.initials: A
authors.lastname: de la Hoz
authors.forename: F P
authors.initials: FP
authors.lastname: Cossío