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dc.contributor.authorVillar, Pedro
dc.contributor.authorPérez Temprano, Mónica H.
dc.contributor.authorCasares González, Juan Ángel 
dc.contributor.authorÁlvarez, Rosana
dc.contributor.authorEspinet Rubio, Pablo 
dc.contributor.authorVillar, Pedro
dc.date.accessioned2020-10-13T07:32:29Z
dc.date.available2020-10-13T07:32:29Z
dc.date.issued2020
dc.identifier.citationOrganometallics 2020, 39, 12, 2295–2303es
dc.identifier.issn0276-7333es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/42910
dc.descriptionProducción Científicaes
dc.description.abstractThe aryl transmetalation processes between cis-[PdRf2(AsPh3)2] (Rf = C6Cl2F3) and [AuPf(AsPh3)] (Pf = C6F5) has been studied experimentally and by DFT calculations. Aryl exchange with or without isomerization of the Pd geometry occurs by ligand displacement of one AsPh3 ligand by an [AuAr(AsPh3)] molecule, which coordinates using the Au–Ar bond electron density, followed or not by a second switch to the next aryl (Ar) group. The transition states are bridged Ar–Au(AsPh3)–Ar′ structures with fairly planar geometries. Alternatively, a direct switch of the Au(AsPh3) fragment to either cis or trans Ar groups on Pd can be achieved from a square-pyramidal [(AsPh3)Au-PdAr3(AsPh3)] intermediate or transition state. The later pathway is less favorable for the case studied (M = Pd), but it is preferred for the same chemical system with M = Pt. The study provides some clues on exchanges that can be relevant in organic syntheses catalyzed by bimetallic systems.es
dc.format.mimetypeapplication/pdfes
dc.language.isospaes
dc.publisherAmerican Chemical Societyes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.titleExperimental and DFT Study of the [AuAr(AsPh3)]-Catalyzed cis/trans Isomerization of [PdAr2(AsPh3)2] (Ar = C6F5 or C6Cl2F3): Alternative Mechanisms and Its Switch upon Pt for Pd Substitutiones
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2020 American Chemical Societyes
dc.identifier.doi10.1021/acs.organomet.0c00245es
dc.relation.publisherversionhttps://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00245es
dc.identifier.publicationfirstpage2295es
dc.identifier.publicationissue12es
dc.identifier.publicationlastpage2303es
dc.identifier.publicationtitleOrganometallicses
dc.identifier.publicationvolume39es
dc.peerreviewedSIes
dc.description.projectMinisterio de Economía, Industria y Competitividad (projects CTQ2016-80913-P and CTQ2017-89217-P)es
dc.description.projectJunta de Castilla y León (projects VA051P17 and VA062G18)es
dc.description.projectXunta de Galicia (Consolidación GRC ED431C2017/61 from DXPCTSUG; ED-431G/02-FEDER “Unha maneira de facer Europa” to CINBIO, a Galician research center 2016−2019)es
dc.identifier.essn1520-6041es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersiones


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