Articles producció científica> Química Física i Inorgànica

Th@C2(8)-C84 and Th@Cs(15)-C84: impact of actinide metal ions on the electronic structures of actinide endohedral metallofullerenes

  • Datos identificativos

    Identificador: imarina:9331477
    Autores:
    Cao, TiantianMeng, QingyuFu, ZeShen, YiYan, YingjingWang, QinZhao, BingWang, WenxiaMerimi, KhaoulaRodriguez-Fortea, AntonioYao, Yang-RongChen, Ning
    Resumen:
    Two novel thorium-based endohedral metallofullerenes (EMFs), Th@C-2(8)-C-84 and Th@C-s(15)-C-84, have been successfully synthesized and fully characterized by MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV-vis-NIR spectroscopy, cyclic voltammetry, and DFT computations. The molecular structures of Th@C-2(8)-C-84 and Th@C-s(15)-C-84 were unambiguously determined by single-crystal X-ray crystallography, which differ from the previous theoretical prediction that the most stable structure among the Th@C-84 isomers is Th@C-s(10)-C-84. These results, together with the previous reports of the isomers of U@C-84, show that the C-2(8)-C-84 cage can only be stabilized by the encapsulation of actinide metals (U and Th). Detailed structural analysis shows that, in these structures, the encapsulated actinide atom has a unique interaction with the sumanene-type hexagon, which likely contributes to the stabilization of the endohedral molecular structures. Moreover, the two thorium-based EMFs show UV-vis-NIR spectra and redox behaviors that are notably different from those of the previously reported U@C-84 isomers with the same carbon cages, suggesting that, different from lanthanide-based EMFs, endohedral actinide metal atoms have an important impact on the electronic structures of actinide metallofullerenes.
  • Otros:

    Autor según el artículo: Cao, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Yang-Rong; Chen, Ning
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Merimi Aqlane, Khaoula / Rodríguez Fortea, Antonio
    Palabras clave: Thorium Fullerene
    Resumen: Two novel thorium-based endohedral metallofullerenes (EMFs), Th@C-2(8)-C-84 and Th@C-s(15)-C-84, have been successfully synthesized and fully characterized by MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV-vis-NIR spectroscopy, cyclic voltammetry, and DFT computations. The molecular structures of Th@C-2(8)-C-84 and Th@C-s(15)-C-84 were unambiguously determined by single-crystal X-ray crystallography, which differ from the previous theoretical prediction that the most stable structure among the Th@C-84 isomers is Th@C-s(10)-C-84. These results, together with the previous reports of the isomers of U@C-84, show that the C-2(8)-C-84 cage can only be stabilized by the encapsulation of actinide metals (U and Th). Detailed structural analysis shows that, in these structures, the encapsulated actinide atom has a unique interaction with the sumanene-type hexagon, which likely contributes to the stabilization of the endohedral molecular structures. Moreover, the two thorium-based EMFs show UV-vis-NIR spectra and redox behaviors that are notably different from those of the previously reported U@C-84 isomers with the same carbon cages, suggesting that, different from lanthanide-based EMFs, endohedral actinide metal atoms have an important impact on the electronic structures of actinide 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: khaoula.merimi@urv.cat antonio.rodriguezf@urv.cat
    Identificador del autor: 0000-0001-5884-5629
    Fecha de alta del registro: 2024-10-12
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://pubs.rsc.org/en-us/content/articlelanding/2023/qi/d3qi01215h
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Inorganic Chemistry Frontiers. 10 (23): 6901-6908
    Referencia de l'ítem segons les normes APA: Cao, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Ya (2023). Th@C2(8)-C84 and Th@Cs(15)-C84: impact of actinide metal ions on the electronic structures of actinide endohedral metallofullerenes. Inorganic Chemistry Frontiers, 10(23), 6901-6908. DOI: 10.1039/d3qi01215h
    DOI del artículo: 10.1039/d3qi01215h
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2023
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Inorganic & Nuclear,Inorganic Chemistry
    Thorium
    Fullerene
    Inorganic chemistry
    Chemistry, inorganic & nuclear
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