Predictive capacity of semi-empirical MNDO/PM3 and molecular mechanics MM2 estimations of the reactivity of cyclic nitrones as spin traps

The characteristics of spin trapping reactions (the direction of radical addition to a nitrone, stability of the resulting spin adduct, the effect of its geometry on hyperfine splitting constants in the EPR spectra of spin adducts) estimated using semi-empirical procedures are in agreement with the experimental data available on these nitrone spin traps.