Scheme 6. The geometries and relative free energies (ΔG, in kcal mol−1) of the transition state [CuL8]-R TSB and [CuL8]-S TSB with the chiral ligand L8 in the trans-formation of intermediate B to C with different orientations of hydrogen atom. Calculations at SMD(toluene)-M06-D3/Def2tzvp//M06/6-31G(d,p)/LANL2DZ level. Key bond lengths are shown in bold (unit: Å).
