Fig. 6: Origin of enantioselectivity.
From: An unusual chiral-at-metal mechanism for BINOL-metal asymmetric catalysis
a Contributions of free energy barrier difference (ΔΔGRelǂ) in the stereo-determining step and the experimental ee values with isolated species 13g as the catalyst. Gibbs free energies are in kcal/mol with respect to 12c, 17c, 20c and 23c. Computational details are described in the text. b Structural characteristics of the key hydride transfer transition states TS-12c-14c and TS-12d-15d. Distances are in angstroms (Å). Color codes: H, white; B, pink; C, gray; O, red; N, blue; Al, dusty pink.
