Oxidation and reactivity of nitrogen- and phosphorus-doped heterofullerenes

被引：7

作者：

Ewels, Christopher P. ^{[1
]}

El Cheikh, Hussam ^{[1
]}

Suarez-Martinez, Irene ^{[1
]}

Van Lier, Gregory ^{[2
]}

机构：

[1] Univ Nantes, Inst Mat Jean Rouxel, CNRS, UMR 6502, F-44322 Nantes, France

[2] Free Univ Brussels VUB, Res Grp Gen Chem ALGC, B-1050 Brussels, Belgium

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 16期

关键词：

D O I：

10.1039/b801116h

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2145 / 2148

页数：4

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