title: The issue of 'molecular radiators' in microwave-assisted reactions. Computational calculations on ring closing metathesis (RCM).
abstract: A DFT computational mechanistic study of the ring closing metathesis (RCM) reaction of diallyl ether or N,N-diallyl-p-toluenesulfonamide catalyzed by a second generation Grubbs-type ruthenium carbene complex has been carried out. This study was performed at the PCM(CH2Cl2)-B3LYP/6-311+G(2d,p)//B3LYP/SDD theory level. The aim of this work was to shed light on the influence that microwave irradiation has on these reactions and to gain insight into the so-called 'molecular radiator' effect. The outcomes obtained indicate that thermal effects induced by microwave irradiation decrease the catalytic induction period. The presence of a polar reagent and/or polar species in the reaction that increases the polarity of the medium may enhance this thermal effect.
authors.affiliation: Departamento de Química Orgánica, Facultad de Ciencias y Tecnologías Químicas, Universidad de Castilla-La Mancha, 13071 Ciudad Real, Spain. Mariapilar.prieto@uclm.es.
authors.forename: A M
authors.initials: AM
authors.lastname: Rodríguez
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
authors.forename: J I
authors.initials: JI
authors.lastname: García