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Issue 15, 2014
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The issue of ‘molecular radiators’ in microwave-assisted reactions. Computational calculations on ring closing metathesis (RCM)

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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.

Graphical abstract: The issue of ‘molecular radiators’ in microwave-assisted reactions. Computational calculations on ring closing metathesis (RCM)

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Publication details

The article was received on 19 Dec 2013, accepted on 14 Feb 2014 and first published on 17 Feb 2014


Article type: Paper
DOI: 10.1039/C3OB42536C
Citation: Org. Biomol. Chem., 2014,12, 2436-2445
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    The issue of ‘molecular radiators’ in microwave-assisted reactions. Computational calculations on ring closing metathesis (RCM)

    A. M. Rodríguez, P. Prieto, A. de la Hoz, A. Díaz-Ortiz and J. I. García, Org. Biomol. Chem., 2014, 12, 2436
    DOI: 10.1039/C3OB42536C

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