ChemInform Abstract: Addition of Phosphoryl Radicals to [76]Fullerene Gives Six Stable Regioisomeric Spin-Adducts: MNDO/PM3 Calculations of Spin Densities

Autor:	O. G. Kalina, Vaycheslav I. Sokolov, T. John S. Dennis, Boris Tumanskii, Ivan V. Stankevich, Anatolii L. Chistyakov, Roger Taylor, Vasilii V. Bashilov
Rok vydání:	2010
Předmět:	Crystallography Fullerene Unpaired electron Chemistry law Radical Structural isomer MNDO General Medicine Electron paramagnetic resonance Spin (physics) Adduct law.invention
Zdroj:	ChemInform. 31
ISSN:	1522-2667 0931-7597
DOI:	10.1002/chin.200010024
Popis:	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.
Databáze:	OpenAIRE
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