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Boltzmann distribution of conformational ensembles, based on mPW1PW91/6–311+G(2d,p) (PCM, CHCl3)//B3LYP/6–31G(d) free energies at 298 K.
| 7a | 8a | 7b | 8b | |
|---|---|---|---|---|
| [%] | [%] | [%] | [%] | |
| ψax-CO2Me | 26.9 | 2.6 | 39.8 | 0.8 |
| ψeq-CO2Me | 73.1 | 97.4 | 60.2 | 99.2 |
| exo-2’-Cl | 93.0 | 81.7 | – | – |
| endo-2’-Cl | 7.0 | 18.3 | – | – |
| ax-H2 | 38.6 | 47.8 | 35.9 | 42.5 |
| eq-H2 | 61.4 | 52.2 | 64.1 | 57.5 |
| H-bond | 95.0 | 99.5 | 94.2 | 99.9 |
| No H-bond | 5.0 | 0.5 | 5.8 | 0.1 |
