Fig. 6: Proposed catalytic cycle and DFT calculation results on enantio-determining steps in the synthesis of 2b (TS-A vs. TS-B) and 10a (TS-D vs. TS-E). | Nature Communications

Fig. 6: Proposed catalytic cycle and DFT calculation results on enantio-determining steps in the synthesis of 2b (TS-A vs. TS-B) and 10a (TS-D vs. TS-E).

From: Enantioselective synthesis of chiral 2,3-cis-disubstituted piperidines and C1-substituted tetrahydroisoquinolines by asymmetric Cu-catalyzed cyclizative aminoboration

Fig. 6

A Proposed catalytic cycle. B Computed borylcupration transition states with substrate 1b and proposed stereochemical models. C Computed borylcupration transition states with substrate 9a and proposed stereochemical models. Relative electronic energies (ΔE, bold decimals), Gibbs free energies (ΔG, bold italic decimals), interaction energy (ΔEint) and distortion energy (ΔEdist) in kcal/mol are presented. Calculated at M06/6-311 + G(d,p)/SDD//B3LYP/6-31 G(d)-D3/SDD level, with SMD solvation model (solvent = chlorobenzene).

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