English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/154702
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

Influence of polarity and activation energy in microwave-assisted organic synthesis (MAOS)

AuthorsRodríguez-García, Antonio M.; Prieto, Pilar ; Hoz, Antonio de la; Díaz-Ortiz, Ángel; Martín, Raúl; García, José I.
KeywordsComputational chemistry
Polarity
Organic synthesis
Microwave irradiation
Activation energy
Issue Date2015
PublisherWiley-VCH
CitationChemistryOpen 4(3): 308-317 (2015)
AbstractThe aim of this work was to determine the parameters that have decisive roles in microwave-assisted reactions and to develop a model, using computational chemistry, to predict a priori the type of reactions that can be improved under microwaves. For this purpose, a computational study was carried out on a variety of reactions, which have been reported to be improved under microwave irradiation. This comprises six types of reactions. The outcomes obtained in this study indicate that the most influential parameters are activation energy, enthalpy, and the polarity of all the species that participate. In addition to this, in most cases, slower reacting systems observe a much greater improvement under microwave irradiation. Furthermore, for these reactions, the presence of a polar component in the reaction (solvent, reagent, susceptor, etc.) is necessary for strong coupling with the electromagnetic radiation. We also quantified that an activation energy of 20–30 kcal mol−1 and a polarity (μ) between 7–20 D of the species involved in the process is required to obtain significant improvements under microwave irradiation.
Publisher version (URL)https://doi.org/10.1002/open.201402123
URIhttp://hdl.handle.net/10261/154702
DOI10.1002/open.201402123
Identifiersdoi: 10.1002/open.201402123
e-issn: 2191-1363
Appears in Collections:(ISQCH) Artículos
Files in This Item:
File Description SizeFormat 
MAOS.pdf1,46 MBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.