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Summary of DFT computational results. a) Left: calculated (B3LYP-d2/6-311++G(d)) HOMO for 1 (isovalue ±0.05 (electron/bohr3)1/2), right: gas-phase electrophile affinity (Eα) values, determined using Br+ as test electrophile (B3LYP/6-311+G(2d,2p)). b) Calculated (B3LYP/6-311++G(2df,2p)//B3LYP/6-31G(d)) free energies for the deprotonation of each of the CH groups of 1 by acetate.
