DFT study of the interaction free energy of p–p complexes of fullereneswith buckybowls and viologen dimers

Girolamo Casella, Giacomo Saielli, Girolamo Casella

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Abstract

We present a theoretical investigation, by means of DFT protocols, of the complexationthermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronenederivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06family, accounting for p–p interactions to a good level of approximation, have been used tocalculate the interaction free energies. For the former complexes, the good agreement between thecalculated results and the experimental data confirms the reliability of the protocol used. On thesegrounds, we then checked the stability of a series of complexes of C60 with some viologen dimers,1BPnBP1 (n = 6–9), where two N-methylated bipyridinium units are linked by an alkyl chain ofvariable length, acting as molecular tweezers. Both forms of the viologen cores, that is the cation(each core doubly charged) and the reduced neutral form, were considered. For a suitable chainlength a free energy gain upon complexation is predicted for the neutral form while thecomplexation of C60 by the cationic form is disfavoured mainly for entropic reasons.
Lingua originaleEnglish
pagine (da-a)1453-1459
Numero di pagine7
RivistaNew Journal of Chemistry
Volume35
Stato di pubblicazionePublished - 2011

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All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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