000048382 001__ 48382
000048382 005__ 20210121114530.0
000048382 0247_ $$2doi$$a10.1002/open.201402123
000048382 0248_ $$2sideral$$a91639
000048382 037__ $$aART-2015-91639
000048382 041__ $$aeng
000048382 100__ $$aRodríguez, A.M.
000048382 245__ $$aInfluence of Polarity and Activation Energy in Microwave-Assisted Organic Synthesis (MAOS)
000048382 260__ $$c2015
000048382 5060_ $$aAccess copy available to the general public$$fUnrestricted
000048382 5203_ $$aThe 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.
000048382 536__ $$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-22410-BQU$$9info:eu-repo/grantAgreement/ES/MINECO/CTQ2011-28124-C02-01
000048382 540__ $$9info:eu-repo/semantics/openAccess$$aby-nc$$uhttp://creativecommons.org/licenses/by-nc/3.0/es/
000048382 590__ $$a3.585$$b2015
000048382 591__ $$aCHEMISTRY, MULTIDISCIPLINARY$$b42 / 163 = 0.258$$c2015$$dQ2$$eT1
000048382 592__ $$a1.266$$b2015
000048382 593__ $$aChemistry (miscellaneous)$$c2015$$dQ1
000048382 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/publishedVersion
000048382 700__ $$aPrieto, P.
000048382 700__ $$aHoz, De La
000048382 700__ $$aDíaz-Ortiz, Á.
000048382 700__ $$aMartín, D.R.
000048382 700__ $$0(orcid)0000-0003-1199-2087$$aGarcía, J.I.
000048382 773__ $$g4, 3 (2015), 308-317$$pChemistryOpen$$tChemistryOpen$$x2191-1363
000048382 8564_ $$s1496156$$uhttps://zaguan.unizar.es/record/48382/files/texto_completo.pdf$$yVersión publicada
000048382 8564_ $$s123407$$uhttps://zaguan.unizar.es/record/48382/files/texto_completo.jpg?subformat=icon$$xicon$$yVersión publicada
000048382 909CO $$ooai:zaguan.unizar.es:48382$$particulos$$pdriver
000048382 951__ $$a2021-01-21-11:10:01
000048382 980__ $$aARTICLE