Fig. 5: Energy profiles for key species on the proposed reaction pathway and transition state geometries for addition of the iminyl radical cation to 1. | Nature Communications

Fig. 5: Energy profiles for key species on the proposed reaction pathway and transition state geometries for addition of the iminyl radical cation to 1.

From: Direct catalytic asymmetric synthesis of α-chiral bicyclo[1.1.1]pentanes

Fig. 5

a Populations of, and transitions between, key species involved in the stereodetermining steps of the reaction. PC photocatalyst, SET single-electron transfer. b Lowest energy constrained transition states for Si-E TS-8′ and TS-8′-H, showing the most important non-covalent interactions between the sidechain and pyrrolidine substituents, calculated at the [SMD(DME)-B2GP-PLYP-D3BJ/def2-TZVPP//SMD(DME)-PBE0-D3BJ/def2-SVP] level of theory. Hydrogen atoms are omitted for clarity. Blue = hydrogen bonding. Green = dispersion interactions.

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