Fig. 9: The key transition states in the regioselectivity of the real system and the NCI plots.
Free energies are in kcal/mol, computed at SMD(EtOAc)/BMK/def2-TZVPP//SMD(EtOAc)/B3LYP/def2-SVP, all the structures are obtained in solution.
Fig. 9: The key transition states in the regioselectivity of the real system and the NCI plots. | Nature Communications
