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. 2023 May 12;145(20):11245–11257. doi: 10.1021/jacs.3c01318

Figure 10.

Figure 10

Computed ring-opening mechanism in intermediate [(LH)–(NaSO4)]–[NaSO4–Cu(II)BF4]. Gibbs free energies are reported in kcal/mol. Label (S) represents a singlet electronic state. Bond lengths are reported in Å. For simplicity, the BF4 fragment is omitted.