Figure 3.

Low-energy conformers for (A) (S)-BALT and (B) (S,S)-IDPi counteranions with expected percentage populations in solution and relative free energy stabilities (kcal mol^–1) with respect to the most stable geometry. Only the conformers with significantly different structures are shown (see Figure S1 in the Supporting Information for additional conformers). Emphasized atoms show the major structural changes from these references. Hydrogens are omitted for the sake of clarity. MEP shows that the negative charge excess in (S)-BALT is delocalized between eight oxygens and two carbons, while that in (S,S)-IDPi is delocalized between four oxygens and three nitrogens.