Fig. 6: Plausible reaction mechanism. | Nature Communications

Fig. 6: Plausible reaction mechanism.

From: Enantioselective functionalization of unactivated C(sp3)–H bonds through copper-catalyzed diyne cyclization by kinetic resolution

Fig. 6

Relative free energies (ΔG, in kcal/mol) of all the transition states and intermediates were computed at the SMD(solvent = mxylene)-PBE0-D3/Def2-TZVP//SMD(solvent = mxylene)-B3LYP-D3/6–31G(d,p) level of theory. Color code: red = O; white = H; gray = C; yellow = S; blue = N; brown = Cu.

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