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. Author manuscript; available in PMC: 2021 Jun 1.
Published in final edited form as: Nat Catal. 2020 May 18;3(6):497–506. doi: 10.1038/s41929-020-0454-9

Fig. 6. Quantum chemical calculation results.

Fig. 6

a, anti-Selective IMDA transition structures and products accessible from intermediates 13 and 10. b, 1,2-alkyl shift (semi-pinacol) transition structures for the migration of CH2-dioxopiperazine (LHS) and reverse-prenyl (RHS) groups. Computed Gibbs energies are in kcal/mol and highlighted distances in Å. Normal lines follow the major pathways obtained under Pb-bvnE-KO conditions. Pathways in bold correspond to the major reactivity obtained when using BvnE (switch in reactivity). Dashed lines represent pathways with prohibitively high activation energies under the reaction conditions.