Fig. 7: The geometries and relative free energies (ΔΔG, in kcal/mol) of the transition states CuL9-(S)-TSB1/CuL9-(R)-TSB1 and CuL12-(S)-TSB2/CuL12-(R)-TSB2 with the chiral ligand L9 and L12. | Nature Communications

Fig. 7: The geometries and relative free energies (ΔΔG, in kcal/mol) of the transition states CuL9-(S)-TSB1/CuL9-(R)-TSB1 and CuL12-(S)-TSB2/CuL12-(R)-TSB2 with the chiral ligand L9 and L12.

From: Asymmetric Büchner reaction and arene cyclopropanation via copper-catalyzed controllable cyclization of diynes

Fig. 7

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 PCM(toluene)-PBE0-D3/6-311 + + G(d,p)-SDD//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory and PCM(2-MeTHF)-PBE0-D3/6-311 + + G(d,p)-SDD//B3LYP-D3/6-31 G(d)-LANL2DZ level of theory. Color code: red = O; white = H; gray = C; yellow = S; blue = N; brown = Cu.

Back to article page