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The issue of 'molecular radiators' in microwave-assisted reactions. Computational calculations on ring closing metathesis (RCM)

AuthorsRodríguez-García, Antonio M.; Prieto, Pilar ; Hoz, Antonio de la; Díaz-Ortiz, Ángel; García, José I.
Issue Date2014
PublisherRoyal Society of Chemistry (Great Britain)
CitationOrganic and Biomolecular Chemistry 12(15): 2436-2445 (2014)
AbstractA 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. © the Partner Organisations 2014.
Publisher version (URL)http://dx.doi.org/10.1039/C3OB42536C
Identifiersdoi: 10.1039/C3OB42536C
issn: 1477-0520
e-issn: 1477-0539
Appears in Collections:(ISQCH) Artículos
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