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Structural features of 1,3,5-trifluorobenzene radical anion, as studied by optically detected ESR spectroscopy and quantum chemistry

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Abstract

The ESR spectrum of 1,3,5-trifluorobenzene radical anion was obtained for the first time using optically detected ESR spectroscopy. Experimental data and results of a quantum chemical study of the potential energy surface (density functional theory B3LYP and BHHLYP methods) are indicative of fast interconversions between nonplanar conformations of this radical anion.

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Authors and Affiliations

  1. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, 3 ul. Institutskaya, 630090, Novosibirsk, Russian Federation

    S. V. Blinkova, M. M. Vyushkova, V. A. Bagryansky & Yu. N. Molin

  2. Notre Dame Radiation Laboratory, Notre Dame, IN, 46556, USA

    M. M. Vyushkova

  3. N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 9 prosp. Lavrentieva, 630090, Novosibirsk, Russian Federation

    L. N. Shchegoleva & I. V. Beregovaya

Authors
  1. S. V. Blinkova
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  2. M. M. Vyushkova
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  3. L. N. Shchegoleva
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  4. I. V. Beregovaya
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  5. V. A. Bagryansky
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  6. Yu. N. Molin
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Correspondence to S. V. Blinkova.

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Dedicated to Academician of the Russian Academy of Sciences M. P. Egorov on the occasion of his 60th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2311–2316, Novemer, 2013.

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Blinkova, S.V., Vyushkova, M.M., Shchegoleva, L.N. et al. Structural features of 1,3,5-trifluorobenzene radical anion, as studied by optically detected ESR spectroscopy and quantum chemistry. Russ Chem Bull 62, 2311–2316 (2013). https://doi.org/10.1007/s11172-013-0335-3

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  • DOI: https://doi.org/10.1007/s11172-013-0335-3

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