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. Author manuscript; available in PMC: 2021 Aug 7.
Published in final edited form as: ACS Catal. 2020 Jul 29;10(15):8960–8967. doi: 10.1021/acscatal.0c02135

Figure 4.

Figure 4.

DFT-calculated Gibbs free energies (kcal/mol) of the competing proposed catalyst arrest states referenced to 2 (see the Supporting Information for full diagrams). Series 1 and 2 show epoxide binding from the [OH] and [1,2-HP] complexes, respectively.