Articles producció científicaQuímica Analítica i Química Orgànica

Flash Communication: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles

  • Datos identificativos

    Identificador:  imarina:9455964
    Handle: https://hdl.handle.net/20.500.11797/imarina9455964
    Autores:  Arranz, I; Maseras, F; Echavarren, AM
    Resumen:
    We have investigated the mechanism of cross-coupling reactions catalyzed by gold(I) complexes without the assistance of chelating ligands. Following pioneering studies by Kochi, gold(I) complexes with simple alkyl phosphines as ligands are considered. The reaction between cinnamyl bromide and PhSnMe3 is experimentally shown to take place in the presence of a [Me3PAuCl] complex. However, our attempt to characterize computationally, using density functional theory (DFT), a mechanism following a plausible gold(I)/gold(III) catalytic cycle unearths an unexpectedly complex situation, showing a large range of energy values computed with different functionals.

  • Otros:

    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.organomet.5c00081
    Referencia de l'ítem segons les normes APA: Arranz, I; Maseras, F; Echavarren, AM (2025). Flash Communication: Challenging Computational Description of Gold(I)/Gold(III) Catalytic Cycles. Organometallics, 44(12), 1241-1245. DOI: 10.1021/acs.organomet.5c00081
    Referencia al articulo segun fuente origial: Organometallics. 44 (12): 1241-1245
    DOI del artículo: 10.1021/acs.organomet.5c00081
    Año de publicación de la revista: 2025-06-04
    Entidad: Universitat Rovira i Virgili
    Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
    Fecha de alta del registro: 2026-02-13
    Autor/es de la URV: ECHAVARREN PABLOS, ANTONIO
    Departamento: Química Analítica i Química Orgànica
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Tipo de publicación: Journal Publications
    Autor según el artículo: Arranz, I; Maseras, F; Echavarren, AM
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Áreas temáticas: Química, Physical and theoretical chemistry, Organic chemistry, Materiais, Inorganic chemistry, Engenharias ii, Ciências biológicas ii, Ciências agrárias i, Chemistry, organic, Chemistry, inorganic & nuclear, Astronomia / física
    Direcció de correo del autor: antoniomaria.echavarren@urv.cat

  • Palabras clave:

    Reductive elimination
    Rearrangement
    Performance
    Oxidative addition-reactions
    Isomerization
    Gold
    Density-functional theory
    Complexes
    Benchmar
    Aryl halides
    Chemistry
    Inorganic & Nuclear
    Organic
    Inorganic Chemistry
    Organic Chemistry
    Physical and Theoretical Chemistry
    Química
    Materiais
    Engenharias ii
    Ciências biológicas ii
    Ciências agrárias i
    Astronomia / física

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