Influence of Polarity and Activation Energy in Microwave-Assisted Organic Synthesis (MAOS)
Rodríguez, A.M. ; Prieto, P. ; Hoz, De La ; Díaz-Ortiz, Á. ; Martín, D.R. ; García, J.I.
Resumen: The 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.
Idioma: Inglés
DOI: 10.1002/open.201402123
Año: 2015
Publicado en: ChemistryOpen 4, 3 (2015), 308-317
ISSN: 2191-1363
Factor impacto JCR: 3.585 (2015)
Categ. JCR: CHEMISTRY, MULTIDISCIPLINARY rank: 42 / 163 = 0.258 (2015) - Q2 - T1
Factor impacto SCIMAGO: 1.266 - Chemistry (miscellaneous) (Q1)
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-22410-BQU
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-28124-C02-01
Tipo y forma: Article (Published version)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes.
Exportado de SIDERAL (2021-01-21-11:10:01)
Visitas y descargas
Idioma: Inglés
DOI: 10.1002/open.201402123
Año: 2015
Publicado en: ChemistryOpen 4, 3 (2015), 308-317
ISSN: 2191-1363
Factor impacto JCR: 3.585 (2015)
Categ. JCR: CHEMISTRY, MULTIDISCIPLINARY rank: 42 / 163 = 0.258 (2015) - Q2 - T1
Factor impacto SCIMAGO: 1.266 - Chemistry (miscellaneous) (Q1)
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-22410-BQU
Financiación: info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-28124-C02-01
Tipo y forma: Article (Published version)
You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. You may not use the material for commercial purposes. Exportado de SIDERAL (2021-01-21-11:10:01)
Permalink:
Visitas y descargas
Este artículo se encuentra en las siguientes colecciones:
Articles
Record created 2016-04-08, last modified 2021-01-21