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EPR as a Diagnostic Tool To Verify Semiempirical Simulation of the Reactivity of Nitrones as Spin Traps

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Abstract.

The application of electron paramagnetic resonance spectroscopy as a diagnostic tool to verify the results of quantum chemical calculations is demonstrated. By using semiempirical MNDO/PM3 procedures and molecular mechanics MM2, it is possible to predict some characteristics of spin trapping with nitrones as spin traps, for example, the position of radical addition to a nitrone, probability of the spin adduct to be formed, and the stability of the spin adduct.

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Authors and Affiliations

  1. Institute of Semiconductor Physics, Russian Academy of Sciences, Novosibirsk, Russian Federation

    F. N. Dultsev

  2. Institute of Chemical Kinetics and Combustion, Russian Academy of Sciences, Novosibirsk, Russian Federation

    G. G. Dultseva

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  1. F. N. Dultsev
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  2. G. G. Dultseva
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Authors' address: Fedor N. Dultsev, Institute of Semiconductor Physics, Russian Academy of Sciences, Prospekt Lavrentyeva 13, Novosibirsk 630090, Russian Federation

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Dultsev, F., Dultseva, G. EPR as a Diagnostic Tool To Verify Semiempirical Simulation of the Reactivity of Nitrones as Spin Traps. Appl Magn Reson 33, 95–101 (2008). https://doi.org/10.1007/s00723-008-0061-4

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  • DOI: https://doi.org/10.1007/s00723-008-0061-4

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