ESR Spectra and structure of radical-anions of fluorinated benzonitrile derivatives |
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Authors: | V.F. Starichenko L.N. Shchegoleva N.V. Efremova V.D. Shteingarts V.O. Saik P.V. Schastnev |
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Affiliation: | Institute of Organic Chemistry, Novosibirsk 630090, USSR;Novosibirsk State University, Novosibirsk 630090, USSR;Institute of Chemical Kinetics and Combustion, Novosibrisk 630090, USSR |
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Abstract: | Isotropic ESR spectra have been taken from radical-anions of fluorinated benzonitrile derivatives. Quantum-chemical analysis of the hfi constants has demonstrated that 3-fluoro- and 3,5-difluoro-benzonitrile radical-anions are planar π radical,s while the radical-anions with fluorine atoms in the positions 2 and/or 4 relative to the nitrile group are characterized by non-planar deformation resulting from the interaction between the ground π and the lower excited σ states within the pseudo-Jahn-Teller effect. |
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