EPR as a Diagnostic Tool To Verify Semiempirical Simulation of the Reactivity of Nitrones as Spin Traps |
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| Authors: | F. N. Dultsev G. G. Dultseva |
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| Affiliation: | (1) Institute of Semiconductor Physics, Russian Academy of Sciences, Novosibirsk, Russian Federation;(2) Institute of Chemical Kinetics and Combustion, Russian Academy of Sciences, Novosibirsk, Russian Federation |
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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. Authors' address: Fedor N. Dultsev, Institute of Semiconductor Physics, Russian Academy of Sciences, Prospekt Lavrentyeva 13, Novosibirsk 630090, Russian Federation |
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