Abstract
EPR spectra of cation radicals from benz[ a]anthracene (BA), 12 monomethylated BAs, and 7,12-dimethyl-BA have been observed upon oxidation with thallium tristrifluoroacetate in trifluoroacetic acid (TTFA/TFA ). The species giving rise to the EPR spectrum in BA/TTFA/TFA was determined to be the 7-trifluoroacetoxy-BA cation radical and its EPR spectrum has been analyzed by numerical methods in terms of 11 nonequivalent proton splittings and 3 equivalent fluorine splittings. An assignment of the splitting constants has been proposed by comparison with the EPR spectra of the 12 monomethylated BA cation radicals. The spin density distribution in the HOMO of BA has thus been experimentally determined.
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