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Issue 2, 2017
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Understanding MAOS through computational chemistry

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The importance of microwave irradiation in organic synthesis today is unquestionable, but in many cases the nature of these improvements remains unknown. Exploiting the benefits that microwave irradiation has in chemistry is still hindered by a lack of understanding of the physical principles of the interaction of microwave irradiation with the components of a reaction. Moreover, dielectric properties vary with temperature and along the reaction coordinate and this makes the situation more complex. Experimental determinations employed to date in Microwave-Assisted Organic Chemistry (MAOS) are characterized by the importance of thermal heating. In this way the separation of thermal heating from any other effect of electromagnetic radiation is completely impossible. This review provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical understanding of the factors that can be used to explain the improvements in MAOS and how computational calculations can be used as a predictive tool.

Graphical abstract: Understanding MAOS through computational chemistry

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The article was received on 19 May 2016 and first published on 14 Nov 2016

Article type: Review Article
DOI: 10.1039/C6CS00393A
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Citation: Chem. Soc. Rev., 2017,46, 431-451
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    Understanding MAOS through computational chemistry

    P. Prieto, A. de la Hoz, A. Díaz-Ortiz and A. M. Rodríguez, Chem. Soc. Rev., 2017, 46, 431
    DOI: 10.1039/C6CS00393A

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