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Understanding MAOS through computational chemistry

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dc.contributor.author Prieto, Pilar
dc.contributor.author de la Hoz, Antonio
dc.contributor.author Díaz-Ortiz, Ángel
dc.contributor.author Rodríguez, Antonio M.
dc.date.accessioned 2018-10-01T08:39:48Z
dc.date.available 2018-10-01T08:39:48Z
dc.date.issued 2017
dc.identifier.citation Chem Soc Rev es_ES
dc.identifier.issn 0306-0012
dc.identifier.uri http://hdl.handle.net/10578/18493
dc.description.abstract 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. es_ES
dc.format application/pdf es_ES
dc.language.iso en es_ES
dc.publisher Royal Society of Chemistry es_ES
dc.rights info:eu-repo/semantics/openAccess es_ES
dc.subject Microwave irradiation es_ES
dc.subject Organic synthesis es_ES
dc.subject Computational chemistry es_ES
dc.title Understanding MAOS through computational chemistry es_ES
dc.type info:eu-repo/semantics/article es_ES
dc.relation.projectID (project CTQ2014- 53600-R) es_ES
dc.identifier.DOI 0.1039/c6cs00393a

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