Rotation of deuterated methylene groups in the diffusional regime. Isotope effect of anisotropic α-deuterons on ESR lineshapes of ⋅CD2-COO− radical in irradiated ZnAC dihydrate single crystal
✍ Scribed by Nikolas P. Benetis; Abdalla S. Mahgoub; Anders Lund; Ulf Nordh
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 491 KB
- Volume
- 218
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A nonperturbative simulation of the temperature-dependent ESR lineshape of the anisotropic 'CD,-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 hypetfine (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.