Publication
Journal of Physical Chemistry
Paper

Cross conjugated free radicals. 2. The 2-pentafluorophenylallyl radical. An ESR and CNDO/INDO study

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Abstract

The ESR spectrum of the 2-pentafluorophenylallyl radical in solution is reported. It shows splittings from the fluorine substituents in addition to the usual allyl hyperfine splittings. Extensive CNDO/INDO calculations indicate that at the equilibrium geometry the allyl and phenyl planes are twisted by about 65°, and further allow an interpretation of the unusual fluorine Isotropic coupling constants in terms of π- as well as of σ-electron mechanisms. © 1979 American Chemical Society.

Date

01 May 2002

Publication

Journal of Physical Chemistry

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