Energy barrier (kcal mol−1) for both carboxylation paths and charge analysis parameters evaluated at two different distances between the enolate and the epoxide groups.
|
|
|
|---|---|---|
| Enolate–epoxide distance (Å) | 4.0 | 13.7 |
| Path 1, ΔG‡ (kcal mol−1) | 30.7 | 25.3 |
| Path 2, ΔG‡ (kcal mol−1) | 26.8 | 39.8 |
| Charge on enolate | −0.749 | −0.784 |
| Charge on epoxide | −0.607 | −0.565 |