Figure 3.

RevTPSS-D3BJ/Def2TZVP//BP86-D3BJ/Def2SVP free energy profile for the studied reaction mechanism. Gibbs free energies (G, in kcal·mol^–1) are relative to 1-OAc·N₃Bz. The pathway in black corresponds to the singlet species (S = 0), while the blue pathway corresponds to the triplet species (S = 1). Geometries for all S = 0 intermediates and transition states are shown (nitrogen atoms are represented in blue, oxygens in red, cobalt in orange, carbon in white, and hydrogens in gray. Note that hydrogens bonded to carbon have been hidden for clarity). Relevant distances have also been included (in Å).