Fig. 6: Free energy profile for the reaction of 1a with methoxide in presence of different counterions (M = Li, Na and K).
Relative free energy values were calculated with SMD-1,4-dioxane-M06-2×/6-31+G(d,p)// B3LYP/6-31+G(d).
Fig. 6: Free energy profile for the reaction of 1a with methoxide in presence of different counterions (M = Li, Na and K). | Nature Communications
