DFT study of the interaction free energy of pi-pi complexes of fullerenes with buckybowls and viologen dimers (Articolo in rivista)

Type
Label
  • DFT study of the interaction free energy of pi-pi complexes of fullerenes with buckybowls and viologen dimers (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c1nj20117d (literal)
Alternative label
  • Girolamo Casella and Giacomo Saielli (2011)
    DFT study of the interaction free energy of pi-pi complexes of fullerenes with buckybowls and viologen dimers
    in New journal of chemistry (1987)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Girolamo Casella and Giacomo Saielli (literal)
Pagina inizio
  • 1453 (literal)
Pagina fine
  • 1459 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#altreInformazioni
  • Il lavoro ha prodotto una nota biografica sull'Autore sul blog della rivista http://blogs.rsc.org/nj/2011/06/30/meet-our-authors-july-2011 (literal)
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  • http://pubs.rsc.org/en/Content/ArticleLanding/2011/NJ/c1nj20117d#!divAbstract (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 35 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Scienze Chimiche dell'Universita` di Padova, via Marzolo, 1-35131 Padova, Italy Istituto per la Tecnologia delle Membrane del CNR, Unita` di Padova, via Marzolo, 1-35131 Padova, Italy. (literal)
Titolo
  • DFT study of the interaction free energy of pi-pi complexes of fullerenes with buckybowls and viologen dimers (literal)
Abstract
  • We present a theoretical investigation, by means of DFT protocols, of the complexation thermodynamics of (i) complexes of C70 and C60 fullerenes with bowl-shaped hexabenzocoronene derivatives and (ii) complexes of C60 with viologen dimers. The recent functionals of the M06 family, accounting for p-p interactions to a good level of approximation, have been used to calculate the interaction free energies. For the former complexes, the good agreement between the calculated results and the experimental data confirms the reliability of the protocol used. On these grounds, 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 of variable 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 chain length a free energy gain upon complexation is predicted for the neutral form while the complexation of C60 by the cationic form is disfavoured mainly for entropic reasons. (literal)
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