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. 2020 Nov 12;142(47):20002–20013. doi: 10.1021/jacs.0c09041

Figure 6.

Figure 6

(a) ESP charges (Q) on the N and O/S sites of the neutral, unprotonated species. (b) Corresponding MEP maps (scale ranges from −25 (red) to 25 kcal/mol (blue)). (c) NBO spin densities (ρ) on the N and O/S sites of the oxidized, i.e., radical cation, species.