title: DFT studies on cobalt-catalyzed cyclotrimerization reactions: the mechanism and origin of reaction improvement under microwave irradiation.
abstract: A DFT computational mechanistic study of the [2+2+2] cyclotrimerization of a diyne with benzonitrile, catalyzed by a cobalt complex, has been carried out. Three alternative catalytic cycles have been examined together with the precatalytic step (responsible for the induction period). The favored mechanism takes place by means of an intramolecular metal-assisted [4+2] cycloaddition. The beneficial role of microwave activation has been studied. It is concluded that microwave irradiation can decrease the catalytic induction period through thermal effects and can also increase the triplet lifetime and promote the reaction, thus improving the final yield.
authors.affiliation: Departamento de Química Inorgánica, Orgánica y Bioquímica, Facultad de Ciencias Químicas, Universidad de Castilla-La Mancha, Avenida Camilo José Cela s/n, 13071 Ciudad Real, Spain.
authors.forename: Antonio M
authors.initials: AM
authors.lastname: Rodriguez
authors.forename: Cristina
authors.initials: C
authors.lastname: Cebrián
authors.forename: Pilar
authors.initials: P
authors.lastname: Prieto
authors.forename: José Ignacio
authors.initials: JI
authors.lastname: García
authors.forename: Antonio
authors.initials: A
authors.lastname: de la Hoz
authors.forename: Ángel
authors.initials: Á
authors.lastname: Díaz-Ortiz