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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/28719

    Título
    Luminescent rhenium(I) tricarbonyl complexes with pyrazolylamidino ligands: photophysical, electrochemical, and computational studies
    Autor
    Gómez Iglesias, PatriciaAutoridad UVA
    Guyon, Fabrice
    Khatyr, Abderrahim
    Ulrich, Gilles
    Knorr, Michael
    Martín Álvarez, José MiguelAutoridad UVA Orcid
    Miguel San José, DanielAutoridad UVA Orcid
    Villafañe González, FernandoAutoridad UVA Orcid
    Año del Documento
    2015
    Editorial
    The Royal Society of Chemistry
    Descripción
    Producción Científica
    Documento Fuente
    Dalton Transactions, 2015, 44, 17516–17528
    Resumen
    New 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.
    Palabras Clave
    Rhenium(I) Tricarbonyl
    Pyrazolylamidino
    In situ synthesis
    phosphorescence
    electrochemistry
    computational studies
    ISSN
    1477-9226
    Revisión por pares
    SI
    DOI
    10.1039/c5dt02793d
    Patrocinador
    MINECO (Project CTQ2013-41067-P)
    Version del Editor
    http://pubs.rsc.org/en/content/articlelanding/2015/dt/c5dt02793d#!divAbstract
    Propietario de los Derechos
    The Royal Society of Chemistry
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/28719
    Derechos
    openAccess
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    • MIOMeT - Artículos de revista [51]
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    Universidad de Valladolid

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