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. 2023 Jan 17;5(3):893–906. doi: 10.1039/d2na00771a

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.

graphic file with name d2na00771a-u1.jpg graphic file with name d2na00771a-u2.jpg
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