Chapter

Carbon Bonding and Structures

Volume 5 of the series Carbon Materials: Chemistry and Physics pp 57-78

Date:

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

  • Sílvia OsunaAffiliated withInstitut de Química Computacional and Departament de Química, Universitat de Girona Email author 
  • , Marcel SwartAffiliated withInstitut de Química Computacional and Departament de Química, Universitat de GironaInstitució Catalana de Recerca i Estudis Avançats (ICREA)
  • , Miquel SolàAffiliated withInstitut de Química Computacional and Departament de Química, Universitat de Girona

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Abstract

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.