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dc.contributor.authorGómez Iglesias, Patricia
dc.contributor.authorGuyon, Fabrice
dc.contributor.authorKhatyr, Abderrahim
dc.contributor.authorUlrich, Gilles
dc.contributor.authorKnorr, Michael
dc.contributor.authorMartín Álvarez, José Miguel 
dc.contributor.authorMiguel San José, Daniel 
dc.contributor.authorVillafañe González, Fernando 
dc.date.accessioned2018-02-27T12:31:16Z
dc.date.available2018-02-27T12:31:16Z
dc.date.issued2015
dc.identifier.citationDalton Transactions, 2015, 44, 17516–17528es
dc.identifier.issn1477-9226es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/28719
dc.descriptionProducción Científicaes
dc.description.abstractNew pyrazolylamidino complexes fac-[ReCl(CO)3(NHvC(Me)pz*-κ2N,N)] (pz*H = pyrazole, pzH; 3,5-dimethylpyrazole, dmpzH; indazole, indzH) and fac-[ReBr(CO)3(NHvC(Ph)pz*-κ2N,N)] are synthesized via base-catalyzed coupling of the appropriate nitrile with pyrazole, or via metathesis by halide abstraction with AgBF4 from a bromido pyrazolylamidino complex and the subsequent addition of LiCl. In order to study both the influence of the substituents present at the pyrazolylamidino ligand, and that of the “sixth” ligand in the complex, photophysical, electrochemical, and computational studies have been carried out on this series and other complexes previously described by us, of the general formula fac-[ReL(CO)3(NHvC(R’)pz*-κ2N,N)]n+ (L = Cl, Br; R’ = Me, Ph, n = 0; or L = NCMe, dmpzH, indzH, R’ = Me, n = 1). All complexes exhibit phosphorescent decays from a prevalently 3MLCT excited state with quantum yields (Φ) in the range between 0.007 and 0.039, and long lifetimes (τ ∼ 8–1900 ns). The electrochemical study reveals irreversible reduction for all complexes. The oxidation of the neutral complexes was found to be irreversible due to halido-dissociation, whereas the cationic species display a reversible process implying the ReI/ReII couple. Density functional and time-dependent density functional theory (TD-DFT) calculations provide a reasonable trend for the values of emission energies in line with the experimental photophysical data, supporting the 3MLCT based character of the emissions.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherThe Royal Society of Chemistryes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.classificationRhenium(I) Tricarbonyles
dc.subject.classificationPyrazolylamidinoes
dc.subject.classificationIn situ synthesises
dc.subject.classificationphosphorescencees
dc.subject.classificationelectrochemistryes
dc.subject.classificationcomputational studieses
dc.titleLuminescent rhenium(I) tricarbonyl complexes with pyrazolylamidino ligands: photophysical, electrochemical, and computational studieses
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holderThe Royal Society of Chemistryes
dc.identifier.doi10.1039/c5dt02793des
dc.relation.publisherversionhttp://pubs.rsc.org/en/content/articlelanding/2015/dt/c5dt02793d#!divAbstractes
dc.identifier.publicationfirstpage17516es
dc.identifier.publicationlastpage17528es
dc.identifier.publicationtitleLuminescent rhenium(I) tricarbonyl complexes with pyrazolylamidino ligands: photophysical, electrochemical, and computational studieses
dc.identifier.publicationvolume44es
dc.peerreviewedSIes
dc.description.projectMINECO (Project CTQ2013-41067-P)es
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International


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