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Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C82Fullerene Cage: Complete Structural Characterization of Th@C3v(8)-C82

  • Identification data

    Identifier: PC:3134
    Handle: http://hdl.handle.net/20.500.11797/PC3134
  • Authors:

    Rodríguez, A.
    Wang, Y.
    Morales-Martinez, R.
    Zhan, X.
    Yang, W.
    Wang, Y.
    Poblet, J. M.
    Feng, L
    Wang, S.
    Chen, N.
  • Others:

    Author, as appears in the article.: Rodríguez, A. ; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; Poblet, J. M. ; Feng, L; Wang, S. ; Chen, N.
    Department: Química Física i Inorgànica
    URV's Author/s: RODRÍGUEZ FORTEA, ANTONIO; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; POBLET RIUS, JOSEP MARIA; Feng, L; Wang, S. ; Chen, N.
    Keywords: Four-Electron Metal-to-Cage Fullerene Cage Structural Characterization
    Abstract: Endohedral metallofullerenes (EMFs) containing lanthanides have been intensively studied in recent years. By contrast, actinide endohedral fullerenes remain largely unexplored. Herein, for the first time, we report the single crystal structure and full characterization of an actinide endohedral fullerene, Th@C82, which exhibits remarkably different electronic and spectroscopic properties compared to those of lanthanide EMFs. Single crystal X-ray crystallography unambiguously established the molecular structure as Th@C3v(8)-C82. Combined experimental and theoretical studies reveal that Th@C3v(8)-C82 is the first example of an isolated monometallofullerene with four electrons transferred from the metal to the cage, with a surprisingly large electrochemical bandgap of 1.51 eV. Moreover, Th@C3v(8)-C82 displays a strong vibrationally coupled photoluminescence signal in the visible region,an extremely rare feature for both fullerenes and thorium compounds.
    Research group: Química Quàntica
    Thematic Areas: Química Química Chemistry
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 0002-7863
    Author identifier: 0000-0001-5884-5629; ; ; ; ; ; 0000-0002-4533-0623; ; ;
    Record's date: 2018-03-05
    Last page: 5116
    Journal volume: 139
    Papper version: info:eu-repo/semantics/submittedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/jacs.6b13383
    Funding program: plan; Excelencia; CTQ2014-52774-P altres; Grupos Consolidados; 2014SGR199 altres; ICREA Academia
    Article's DOI: 10.1021/jacs.6b13383
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2017
    First page: 5110
    Publication Type: Article Artículo Article
  • Keywords:

    Ful·lerens
    Actínids
    Fotoluminescència
    Four-Electron Metal-to-Cage
    Fullerene Cage
    Structural Characterization
    Química
    Química
    Chemistry
    0002-7863
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