The hfi parameters and structure of radical-anions of substituted tetra- and pentafluorobenzenes. Theory and experiment (OD ESR)

V. V. Lozovoy*, V. M. Grigoryants, O. A. Anisimov, Yu N. Molin, P. V. Schastnev, L. N. Shchegoleva, I. I. Bilkis, V. D. Shteingarts

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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Abstract

Optically detected electron spin resonance (OD ESR) of radical pairs has been employed to take ESR spectra of short-lived radical-anions of substituted fluorobenzenes in liquid non-polar solutions at nearly room temperatures. The quantum-chemical hfi analysis has taken into account possible manifestations of pseudo-Jahn-Teller effects. As shown by comparison with experiment,C6F5OCH-{radical dot}3, p-H-C6F4OCH-{radical dot}3 and p-(CH3)2-C6F-{radical dot}4 are pseudo-π-radicals with non-planar distortions. A peculiar feature of these radicals is that their structure corresponds to the Jahn-Teller stabilization of excited Π* states. The effect results from a stronger interaction of the Σ* state with Π* than with the ground Π state, because the SOMO space localizations coincide in the Σ* and Π* states.

Original languageEnglish
Pages (from-to)463-471
Number of pages9
JournalChemical Physics
Volume112
Issue number3
DOIs
StatePublished - 15 Mar 1987
Externally publishedYes

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