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Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B

  • Datos identificativos

    Identificador: imarina:9287618
    Handle: https://hdl.handle.net/20.500.11797/imarina9287618
    Autores:
    Moreno-Vicente, AntonioAlias-Rodriguez, MarcDunk, Paul Wde Graaf, CoenPoblet, Josep MRodriguez-Fortea, Antonio
    Resumen:
    The smallest borafullerene U@C27B has been synthesized using a laser vaporization cluster source and detected as the most abundant species in the U@C2n−1B family. Density functional theory (DFT) calculations show that the U atom is placed just at the center of the cage interacting almost in the same way with all its atoms as if the cage were a 28-hapto ligand. Besides, the spin density is not at the metal, but distributed over the cage indicating that U is formally U(vi), even though it is not bonded to very electronegative atoms like O, F, N or Cl. All in all, we have synthesized a rather exotic radical that is another example of the distinctive host-guest chemistry that appears in endohedral metallofullerenes.

  • Otros:

    Autor según el artículo: Moreno-Vicente, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W; de Graaf, Coen; Poblet, Josep M; Rodriguez-Fortea, Antonio
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Alías Rodríguez, Marc / De Graaf, Cornelis / Moreno Vicente, Antonio / Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
    Palabras clave: Endohedral metallofullerenes heterofullerenes electronic-structure c-60 bond
    Resumen: The smallest borafullerene U@C27B has been synthesized using a laser vaporization cluster source and detected as the most abundant species in the U@C2n−1B family. Density functional theory (DFT) calculations show that the U atom is placed just at the center of the cage interacting almost in the same way with all its atoms as if the cage were a 28-hapto ligand. Besides, the spin density is not at the metal, but distributed over the cage indicating that U is formally U(vi), even though it is not bonded to very electronegative atoms like O, F, N or Cl. All in all, we have synthesized a rather exotic radical that is another example of the distinctive host-guest chemistry that appears in endohedral metallofullerenes.
    Áreas temáticas: Inorganic chemistry Chemistry, inorganic & nuclear
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: coen.degraaf@urv.cat josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
    Identificador del autor: 0000-0001-8114-6658 0000-0002-4533-0623 0000-0001-5884-5629
    Fecha de alta del registro: 2024-10-12
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Inorganic Chemistry Frontiers. 10 (3): 908-914
    Referencia de l'ítem segons les normes APA: Moreno-Vicente, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W; de Graaf, Coen; Poblet, Josep M; Rodriguez-Fortea, Antonio (2023). Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C27B. Inorganic Chemistry Frontiers, 10(3), 908-914. DOI: 10.1039/d2qi02160a
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2023
    Tipo de publicación: Journal Publications

  • Palabras clave:

    Chemistry, Inorganic & Nuclear,Inorganic Chemistry
    Endohedral metallofullerenes
    heterofullerenes
    electronic-structure
    c-60
    bond
    Inorganic chemistry
    Chemistry, inorganic & nuclear

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