Articles producció científicaQuímica Física i Inorgànica

La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?

  • Identification data

    Identifier:  PC:1533
    Handle: https://hdl.handle.net/20.500.11797/PC1533
    Authors:  Antonio Rodríguez-Fortea; Laura Abella; Marc Mulet-Gas; J. M. Poblet
    Abstract:
    Different structures have been proposed so far for the C92 isomer that encapsulates M3N (M = La, Ce, Pr). We show here that the electrochemical properties of the predicted most abundant (thermodynamic) isomer for La3N@C92 does not agree with experiment. After a systematic search within the huge number of possible C92 isomers, we propose other candidates with larger electrochemical gaps for La3N@C92 before its structure could be finally determined by X-ray crystallography. We do not discard that the thermodynamic isomer could be detected in future experiments though.

  • Others:

    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.inorgchem.5b02414
    Article's DOI: 10.1021/acs.inorgchem.5b02414
    Journal publication year: 2016
    Entity: Universitat Rovira i Virgili
    Paper version: info:eu-repo/semantics/submittedVersion
    Record's date: 2016-05-09
    First page: 3302
    URV's Author/s: RODRÍGUEZ FORTEA, ANTONIO; Laura Abella; Marc Mulet-Gas; POBLET RIUS, JOSEP MARIA
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Article
    Last page: 3306
    ISSN: 0020-1669
    Author, as appears in the article.: Antonio Rodríguez-Fortea; Laura Abella; Marc Mulet-Gas; J. M. Poblet
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Journal volume: 55
    Research group: Química Quàntica
    Thematic Areas: Chemistry