Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/107973
DC FieldValueLanguage
dc.contributor.authorTomasini, Michele-
dc.contributor.authorDuran, Josep-
dc.contributor.authorSimon, Silvia-
dc.contributor.authorAzofra, Luis Miguel-
dc.contributor.authorPoater, Albert-
dc.date.accessioned2021-06-21T11:43:59Z-
dc.date.available2021-06-21T11:43:59Z-
dc.date.issued2021-
dc.identifier.issn2468-8231-
dc.identifier.otherScopus-
dc.identifier.urihttp://hdl.handle.net/10553/107973-
dc.description.abstractThe Milstein's reported discovery of hydrogenation of thioesters directly toward thiols and alcohols catalyzed by a Ru-acridine complex has been studied here by DFT calculations to know the origin of the different performance depending on the nature of the substituents. Unveiling the reaction mechanism leads to a deeper understanding of the steric and electronic properties on the nature of the limiting step of the reaction. Steric maps and Conceptual DFT have been the tools to rationalize the reactivity patterns. In addition, the nature of the catalyst has been studied, replacing the substituents on the phosphorous atoms by less sterically demanding groups with the aim to move to milder reaction conditions.-
dc.languageeng-
dc.relation.ispartofMolecular Catalysis-
dc.sourceMolecular Catalysis [ISSN 2468-8231], v. 510, 111692 (junio 2021)-
dc.subject221001 Catálisis-
dc.subject.otherHomogeneous catalysis-
dc.subject.otherRuthenium catalysis-
dc.subject.otherThioesters-
dc.subject.otherReaction mechanisms-
dc.subject.otherDensity functional theory (DFT)-
dc.titleTowards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters-
dc.typeinfo:eu-repo/semantics/article-
dc.typeArticle-
dc.identifier.doi10.1016/j.mcat.2021.111692-
dc.identifier.scopus85109080117-
dc.contributor.orcid0000-0002-1366-1401-
dc.contributor.orcidNO DATA-
dc.contributor.orcid0000-0003-4935-1824-
dc.contributor.orcid0000-0003-4974-1670-
dc.contributor.orcid0000-0002-8997-2599-
dc.contributor.authorscopusid57224104751-
dc.contributor.authorscopusid7101940910-
dc.contributor.authorscopusid56278173200-
dc.contributor.authorscopusid55142490200-
dc.contributor.authorscopusid8533443400-
dc.relation.volume510-
dc.investigacionCiencias-
dc.type2Artículo-
dc.description.numberofpages6-
dc.utils.revision-
dc.date.coverdateJunio 2021-
dc.identifier.ulpgc-
dc.contributor.buulpgcBU-BAS-
dc.description.sjr0,789
dc.description.jcr5,089
dc.description.sjrqQ1
dc.description.jcrqQ2
dc.description.scieSCIE
dc.description.miaricds10,1
item.fulltextCon texto completo-
item.grantfulltextopen-
crisitem.author.deptGIR IUNAT: Fotocatálisis y espectroscopía para aplicaciones medioambientales.-
crisitem.author.deptIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.orcid0000-0003-4974-1670-
crisitem.author.parentorgIU de Estudios Ambientales y Recursos Naturales-
crisitem.author.fullNameAzofra Mesa, Luis Miguel-
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