The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective

  • Sílvia OsunaEmail author
  • Marcel Swart
  • Miquel Solà
Part of the Carbon Materials: Chemistry and Physics book series (CMCP, volume 5)


We report here a review of our recent efforts at understanding and predicting reactivity and regioselectivity of endohedral (metallo)fullerenes and their parent free fullerenes. The effect of encapsulation of trimetallic nitrides or noble gas atoms/dimers was shown to have a profound impact on the stability and reactivity of fullerene compounds. It is not just the encapsulation, but in particular the nature of the species that is encapsulated that determines how (un)reactive the fullerene becomes. These findings have important consequences for future applications of (metallo)fullerenes in biomedicine and (nano)technology.


Reaction Energy Cycloaddition Reaction Fullerene Cage Reactive Bond Carbon Cage 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovación (MICINN, project numbers CTQ2008-03077/BQU and CTQ2008-06532/BQU), and the DIUE of the Generalitat de Catalunya (project numbers 2009SGR637 and 2009SGR528). Excellent service by the Centre de Supercomputació de Catalunya (CESCA) is gratefully acknowledged. The authors also are grateful to the computer resources, technical expertise, and assistance provided by the Barcelona Supercomputing Center – Centro Nacional de Supercomputación (BSC-CNS, MareNostrum). Support for the research of M. Solà was received through the ICREA Academia 2009 prize for excellence in research funded by the DIUE of the Generalitat de Catalunya.


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© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  1. 1.Institut de Química Computacional and Departament de QuímicaUniversitat de GironaGironaSpain
  2. 2.Institució Catalana de Recerca i Estudis Avançats (ICREA)BarcelonaSpain

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