Extended Data Fig. 2: DFT Calculations and proposed catalytic cycle. | Nature Chemistry

Extended Data Fig. 2: DFT Calculations and proposed catalytic cycle.

From: Enantioconvergent radical addition of racemic alkyl halides to access vicinal stereocentres

Extended Data Fig. 2

a, C-Cl bond cleavage using IM1triplet as the active catalyst species. b, C-Cl bond cleavage and C-C bond formation using IM3d°ublet as the active catalyst species. c, Proposed catalytic cycle. The Gibbs free energies were computed at the level of (u)ωB97X-D4(SMD)/ZORA-def2-TZVPP//(u)BP86(SMD)/6-31 G(d)&SDD. R and S denote the stereochemical configuration of the product.

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