Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

Authors

  • Marc Garcia-Borràs,

    1. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)
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  • Dr. Sílvia Osuna,

    1. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)
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  • Prof. Marcel Swart,

    1. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)
    2. Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Catalonia (Spain)
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  • Dr. Josep M. Luis,

    Corresponding author
    1. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)
    • Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)

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  • Prof. Miquel Solà

    Corresponding author
    1. Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)
    • Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia (Spain)

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  • We are grateful for financial support from the Spanish MICINN (CTQ2011-23156/BQU and CTQ2011-25086/BQU), the Catalan DIUE (2009SGR637, 2009SGR528, and XRQTC), the FEDER fund (UNGI08-4E-003). M.G.-B. thanks the Spanish MECD for a PhD fellowship (AP2010-2517) and S.O. thanks the European Community for a postdoctoral fellowship (PIOF-GA-2009-252856). Excellent service by the CESCA and BSC-CNS is acknowledged. M. Solà thanks the Catalan DIUE for the ICREA Academia 2009 Award.

Abstract

original image

Encapsulating! The encapsulation of metal clusters in endohedral metallofullerenes takes place in cages that, in most cases, are far from being the most stable isomer in the corresponding hollow fullerenes. In contrast to previous proposals, new results indicate that it is the maximum aromaticity criterion that determines the most suitable hosting cages.

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