Royal Society of Chemistry, Organic and Biomolecular Chemistry, 15(12), p. 2436-2445, 2014
DOI: 10.1039/c3ob42536c
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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.