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DOI: 10.1039/A908038D (Paper) Reference Section for: J. Chem. Soc., Perkin Trans. 2, 1999, 2655-2657

Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities

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Oleg G. Kalina, Boris L. Tumanskii, Vasilii V. Bashilov, Anatolii L. Chistyakov, Ivan V. Stankevich, Vaycheslav I. Sokolov, T. John S. Dennis and Roger Taylor

Abstract

The addition of photochemically generated phosphoryl radicals [˙P(O)(OPri)2] to [76]fullerene has been studied by EPR and seven out of the nineteen possible RC76˙ regioisomers are obtained, six of which are stable. This compares with the previously observed addition of phosphoryl radicals to [70]fullerene which afforded three of the five expected RC70˙ regioisomers (only one being stable). Semi-empirical MNDO/PM3 calculations of the energies of all nineteen HC76˙ models and the unpaired electron distributions within them, were carried out in order to aid the assignment of the observed spectra to specific P(O)(OPri)2C76˙ regioisomers.

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