Articles producció científica> Química Física i Inorgànica

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

  • Dades identificatives

    Identificador: imarina:9287618
    Handle: https://hdl.handle.net/20.500.11797/imarina9287618
    Autors:
    Moreno-Vicente, AntonioAlias-Rodriguez, MarcDunk, Paul Wde Graaf, CoenPoblet, Josep MRodriguez-Fortea, Antonio
    Resum:
    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.

  • Altres:

    Autor segons l'article: Moreno-Vicente, Antonio; Alias-Rodriguez, Marc; Dunk, Paul W; de Graaf, Coen; Poblet, Josep M; Rodriguez-Fortea, Antonio
    Departament: Química Física i Inorgànica
    Autor/s de la URV: Alías Rodríguez, Marc / De Graaf, Cornelis / Moreno Vicente, Antonio / Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
    Paraules clau: Endohedral metallofullerenes heterofullerenes electronic-structure c-60 bond
    Resum: 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.
    Àrees temàtiques: Inorganic chemistry Chemistry, inorganic & nuclear
    Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
    Adreça de correu electrònic de l'autor: coen.degraaf@urv.cat josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
    Identificador de l'autor: 0000-0001-8114-6658 0000-0002-4533-0623 0000-0001-5884-5629
    Data d'alta del registre: 2024-10-12
    Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
    Enllaç font original: https://pubs.rsc.org/en/content/articlelanding/2023/qi/d2qi02160a
    URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referència a l'article segons font original: Inorganic Chemistry Frontiers. 10 (3): 908-914
    Referència 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
    DOI de l'article: 10.1039/d2qi02160a
    Entitat: Universitat Rovira i Virgili
    Any de publicació de la revista: 2023
    Tipus de publicació: Journal Publications

  • Paraules clau:

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

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