Issue 16, 2008

Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes

Abstract

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˙ radical behaves as a donor, C59PO˙ will be an acceptor.

Graphical abstract: Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes

Supplementary files

Article information

Article type
Communication
Submitted
21 Jan 2008
Accepted
22 Feb 2008
First published
07 Mar 2008

Phys. Chem. Chem. Phys., 2008,10, 2145-2148

Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes

C. P. Ewels, H. El Cheikh, I. Suarez-Martinez and G. Van Lier, Phys. Chem. Chem. Phys., 2008, 10, 2145 DOI: 10.1039/B801116H

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