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Ewels, C. P., El Cheikh, H., Suarez-Martinez, I. & Van Lier, G. (2008) Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes. Phys. Chem. Chem. Phys. 10 2145–2148.
Added by: Laurent Cournède (2016-03-10 21:58:43) |
| Type de référence: Article DOI: 10.1039/b801116h Numéro d'identification (ISBN etc.): 1463-9076 Clé BibTeX: Ewels2008a Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: (c59n)(2), c-60, Fullerene, hydroazafullerene c59hn, oxide Créateurs: El Cheikh, Ewels, Suarez-Martinez, Van Lier Collection: Phys. Chem. Chem. Phys. |
Consultations : 1/600
Indice de consultation : 4% Indice de popularité : 1% |
| Résumé |
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Density functional theory (DFT) calculations suggest significantly different oxidation behaviour for phosphorus-doped heterofullerenes compared to their pure and nitrogen-doped counterparts, due to formation of a phosphene oxide. This oxide is not thermally labile, suggesting stable phosphofullerenes are likely to be C59POH and (C59PO)(2). In contrast, azafullerenes form stable epoxides when oxidised. We calculate the effect of oxidation on radical pairing and hydrogen passivation. Notably while the C59N center dot radical behaves as a donor, C59PO center dot will be an acceptor.
Added by: Laurent Cournède |