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. 2020 Jun 12;10(14):7449–7463. doi: 10.1021/acscatal.0c01343

Figure 7.

Figure 7

Development of natural population analysis (NPA) charges (black, italics) and spin densities (positive α: red; negative β: blue) in TS4 (A), TS4NH3 (B), TS2 (C), and TS2′ (D). See Table S14 in the SI for assignment of TAML oxidation states.