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Ti2S@D3h(24109)-C78: A sulfide cluster metallofullerene containing only transition metals inside the cage

  • Datos identificativos

    Identificador: PC:457
    Handle: http://hdl.handle.net/20.500.11797/PC457
  • Autores:

    Echegoyen, L.
    Poblet, J.M.
    Rodríguez-Fortea, A.
    Murillo, J.
    Triana, V.
    Mulet-Gas, M.
    Chen, N.
    Li, F.-F.
  • Otros:

    Autor según el artículo: Echegoyen, L. Poblet, J.M. Rodríguez-Fortea, A. Murillo, J. Triana, V. Mulet-Gas, M. Chen, N. Li, F.-F.
    Departamento: Química Física i Inorgànica
    e-ISSN: 2041-6539
    Autor/es de la URV: RODRÍGUEZ-FORTEA, ANTONIO; POBLET RIUS, JOSEP MARIA
    Palabras clave: DFT calculation Metallofullerenes Electrochemical characterizations Sulfur dioxide
    Resumen: A new titanium-based sulfide clusterfullerene, Ti2S@D3h(24109)-C78, has been successfully synthesized by arc-discharging graphite rods packed with pure TiO2 and graphite powder under an atmosphere of SO2 and helium. Multistage HPLC methods were utilized to isolate and purify the Ti2S@C78, and mass spectrometric characterization confirmed the composition of a Ti2S cluster within a C78 cage. UV-Vis-NIR absorption spectroscopy, electrochemical characterization and extensive DFT calculations led to the assignment of the cage symmetry to D3h(24109)-C78 and suggested an almost linear arrangement of the internal Ti2S cluster, with a formal transfer of six electrons from the cluster to the C78 cage.
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 2041-6520
    Página final: 3410
    Volumen de revista: 4
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: http://pubs.rsc.org/en/Content/ArticleLanding/2013/SC/c3sc51124c#!divAbstract
    DOI del artículo: 10.1039/C3SC51124C
    Entidad: Universitat Rovira i Virgili.
    Año de publicación de la revista: 2013
    Página inicial: 3404
  • Palabras clave:

    DFT calculation, Metallofullerenes, Electrochemical characterizations, Sulfur dioxide
    DFT calculation
    Metallofullerenes
    Electrochemical characterizations
    Sulfur dioxide
    2041-6520
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