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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