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

  • Identification data

    Identifier:  imarina:9455964
    Handle: https://hdl.handle.net/20.500.11797/imarina9455964
    Authors:  Arranz, I; Maseras, F; Echavarren, AM
    Abstract:
    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.

  • Others:

    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.organomet.5c00081
    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
    Paper original source: Organometallics. 44 (12): 1241-1245
    Article's DOI: 10.1021/acs.organomet.5c00081
    Journal publication year: 2025-06-04
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/publishedVersion
    Record's date: 2026-02-13
    URV's Author/s: ECHAVARREN PABLOS, ANTONIO
    Department: Química Analítica i Química Orgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Journal Publications
    Author, as appears in the article.: Arranz, I; Maseras, F; Echavarren, AM
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Thematic Areas: 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
    Author's mail: antoniomaria.echavarren@urv.cat

  • Keywords:

    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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