Abstract
A nonperturbative simulation of the temperature-dependent ESR lineshape of the anisotropic ⋅CD 2-COO − radical in the presence of exchange of the two deuterons has been performed in the diffusional region for this radical, e.g. 170–300 K. Both anisotropic hyperfine (hfi) tensors and considerable nuclear quadrupolar interactions (nqi) were necessary in the simulation of the rigid limit lineshape and the dynamics. By comparison with the earlier reported protonated case and for temperatures higher than 170 K no isotope effect was observed in the Arrhenius barrier of the hindered rotation, being 7.1 kcal/mol in both cases.
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