EPR spectra of partially fluorinated alkyl-C{sub 60} radicals and a theoretical study of interactions on the C{sub 60} surface

Journal Article · Thu Jun 22 04:00:00 EDT 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100025a011· OSTI ID:81359

Morton, J R; Preston, K F; Ruel, G ^[1]; Negri, F ^[2]

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1. National Research Council of Canada, Ottawa (Canada)
2. Universita di Bologna (Italy)

The EPR spectra of seven partially fluorinated derivatives of methyl-, ethyl-, and isopropyl-C{sub 60} radicals have been studied. The equilibrium configuration of each was deduced from their proton and {sup 19}F hyperfine interactions. If one or more of the hydrogens of CH{sub 7}C{sub 60} are replaced by CF{sub 3}, F, or CH{sub 3}, there is a competition among them for the position over the pentagon adjacent to the C-C{sub 60} bond. The order CF{sub 3} > F > H > CH{sub 3} follows closely their respective inductive effect parameters {sigma}{sub 1}. Quantum chemical calculations at the INDO/UHF level have been used to rationalize this hierarchy in terms of charge separation on the C{sub 60} surface. 14 refs., 2 figs., 1 tab.

• Sponsoring Organization: USDOE
• OSTI ID: 81359
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 25 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
ALKYL RADICALS
CALCULATION METHODS
ELECTRON SPECTRA
ELECTRON SPIN RESONANCE
FLUORINATED ALIPHATIC HYDROCARBONS
FLUORINATION
FULLERENES
ISOPROPYL RADICALS
METHYL RADICALS
MOLECULAR ORBITAL METHOD
SURFACE PROPERTIES