Fig. 7: Plausible reaction mechanism.
From: Asymmetric formal C–C bond insertion into aldehydes via copper-catalyzed diyne cyclization
a Plausible reaction pathway. b The geometries and relative free energies of the transition states TSA-(R) and TSA-(S) with the chiral ligand. Relative free energies (ΔG, in kcal/mol) of all the transition states and intermediates were computed at the SMD(dichloroethane)-B3LYP-D3/def2TZVP//SMD(dichloroethane)-B3LYP-D3/6-31 G(d)/LANL2DZ level of theory.
