Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes.
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 C(59)POH and (C(59)PO)(2). In contrast, azafullerenes form stable epoxides when oxidised. We calculate the effect of oxidation on radical pairing and hydrogen passivation. Notably while the C(59)N radical behaves as a donor, C(59)PO will be an acceptor.
Ewels
Christopher P
CP
Institut des Matériaux Jean Rouxel, CNRS-Université de Nantes, UMR 6502, 2 rue de la Houssinière, B. P. 32229, 44322, Nantes, France. chris.ewels@cnrs-imn.fir
El Cheikh
Hussam
H
Suarez-Martinez
Irene
I
Van Lier
Gregory
G