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    Por favor, use este identificador para citar o enlazar este ítem:http://uvadoc.uva.es/handle/10324/45328

    Título
    Fluorinated vs Nonfluorinated PR2(biaryl) Ligands and Their [AuCl(L)] Complexes: Synthesis, X-ray Structures, and Computational Study of Weak Interactions. Bond, No Bond, and Beyond
    Autor
    Ponce de León Pintado, JaimeAutoridad UVA
    Infante Blanco, RebecaAutoridad UVA Orcid
    Pérez Iglesias, MaríaAutoridad UVA
    Espinet Rubio, PabloAutoridad UVA Orcid
    Año del Documento
    2020
    Editorial
    American Chemical Society
    Descripción
    Producción Científica
    Documento Fuente
    Inorganic Chemistry, 2020, 59, 22, 16599–16610
    Résumé
    Six fluorinated PR2(biaryl) phosphines, Ln, with R = Ph, Cy and biaryl = C6H4–C6F5, C6F4–C6H5, C6F4–C6F5, have been prepared. Their [AuCl(Ln)] complexes and H congeners with PhJohnPhos or CyJohnPhos have been studied in order to examine the interactions that bring the distal aryl close to the Au–Cl bond region. X-ray, DFT structure optimization, QTAIM, and NCI methods allow for some understanding of the forces involved. The “no bond” noncovalent distal-aryl/Au–Cl weak interactions are produced at forced short distances achieved under intramolecular structural ligand pressure. Enhanced vdW distal-aryl/Au interactions at “no bond” distances shorter than the sum of Au and C vdW radii and weaker distal-aryl/Cl interactions at “no bond” distances beyond the sum of Cl and C vdW radii counterbalance the unfavorable structural distortion of the free ligand, providing some extra stability of the molecule on the order of 2–10 kcal mol–1. The F substituents in the distal aryl induce shorter aryl distances to the Au–Cl zone, pointing overall to stronger π-aryl polarization as being mainly responsible for the NCIs with gold. The interactions in the C···Cl zone, where the distances are larger than the sum of vdW radii, contribute only about 5%, according to energy estimations using NBOs.
    Materias Unesco
    23 Química
    ISSN
    0020-1669
    Revisión por pares
    SI
    DOI
    10.1021/acs.inorgchem.0c02513
    Patrocinador
    Ministerio de Economía, Industria y Competitividad (Projects CTQ2016-80913-P and CTQ2017-89217-P)
    Junta de Castilla y León (Projects VA051P17 and VA062G18)
    Ministerio de Economía, Industria y Competitividad FPI scholarship (BES-2017-080726)
    Version del Editor
    https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c02513
    Propietario de los Derechos
    © 2020 American Chemical Society
    Idioma
    eng
    URI
    http://uvadoc.uva.es/handle/10324/45328
    Tipo de versión
    info:eu-repo/semantics/acceptedVersion
    Derechos
    openAccess
    Aparece en las colecciones
    • CINQUIMA - Artículos de revista [166]
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    Fluorinated vs. Non-fluorinated.pdf
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    Attribution-NonCommercial-NoDerivatives 4.0 InternacionalExcepté là où spécifié autrement, la license de ce document est décrite en tant que Attribution-NonCommercial-NoDerivatives 4.0 Internacional

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