Fig. 7
From: Ligand-controlled divergent asymmetric C(sp3)−H and C(sp3)−O insertion via vinyl cations
The geometries and relative free energies (ΔΔG, in kcal/mol) of the transition states CuL6-(S)-TSC1/CuL6-(R)-TSC1 and CuL10-(S)-TSC2/CuL10-(R)-TSC2 with the chiral ligand L6 and L10. All hydrogen atoms are omitted for clarity except for those involved in critical interactions. Relative free energies (ΔΔG, in kcal/mol) were computed at the B3LYP-D3(BJ)/6-311 + + G(d,p)-SDD-PCM(CHCl3/DCB = 1/3)//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory and B3LYP-D3(BJ)/6-311 + + G(d,p)-SDD-PCM(DCE)//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory. Color code: red = O; white = H; gray = C; yellow = S; blue = N; brown = Cu.
