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Author Borghi, R. ♦ Lunazzi, L. ♦ Placucci, G. ♦ Krusic, P. J. ♦ Dixon, D. A. ♦ Matsuzawa, Nobuyuki ♦ Ata, Masafumi
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CHEMISTRY ♦ MATERIALS SCIENCE ♦ PHYSICS ♦ MATHEMATICS, COMPUTERS, INFORMATION SCIENCE, MANAGEMENT, LAW, MISCELLANEOUS ♦ FULLERENES ♦ CHEMICAL REACTIONS ♦ ADDUCTS ♦ ELECTRON SPIN RESONANCE ♦ ARYL RADICALS ♦ ORGANIC FLUORINE COMPOUNDS ♦ MOLECULAR MODELS ♦ CALCULATION METHODS ♦ ALKYL RADICALS ♦ ISOMERS ♦ MOLECULAR ORBITAL METHOD
Abstract The addition of several photochemically generated aryl and fluoroalkyl radicals to fullerene C{sub 70} was studied by electron spin resonance and the results were compared with those obtained with C{sub 60}. While simple alkyl radicals afford only three of the five expected RC{sub 70}{sup .} regioisomers, the more reactive aryl and fluoroalkyl radicals give rise to four, except for the trifluoromethyl radical which yielded for the first time the ESR spectra of all five expected isomers. Semiempirical MO calculations and density functional theory calculations were carried out for HC{sub 60}{sup .} and for the five HC{sub 70}{sup .} regioisomers as models for the corresponding alkyl, aryl, and fluoroalkyl analogs in order to describe the unpaired electron distribution in these radical species and as an aid in the assignment of the observed spectra to specific RC{sub 70}{sup .} regioisomers. 49 refs., 7 figs., 6 tabs.
ISSN 00027863
Educational Use Research
Learning Resource Type Article
Publisher Date 1996-08-14
Publisher Place United States
Journal Journal of the American Chemical Society
Volume Number 118
Issue Number 32


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