Fig. 5: Computational investigation of the conformational distribution of alcohol nitroxides. | Communications Chemistry

Fig. 5: Computational investigation of the conformational distribution of alcohol nitroxides.

From: Conformational tuning improves the stability of spirocyclic nitroxides with long paramagnetic relaxation times

Fig. 5

Distribution of calculated conformers in open, semi-open, and closed conformations for nitroxides 11 (a), cis,cis-9 (b), cis,trans-9 (c), and trans,trans-9 (d). The most highly populated conformers are shown for each nitroxide, along with the calculated Gibbs free energies (in kcal/mol, relative to the most stable conformation) and Boltzmann distribution (parentheses, in percentage) (298 K, PBE0-D3BJ/def2-TZVPP[IEFPCM, water])46,47,48,49,50,51,52,53,54,55,56. See the SI, Fig. S15, for all calculated conformations and energies.

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