Skip to main content
. Author manuscript; available in PMC: 2017 Jun 5.
Published in final edited form as: Inorg Chem. 2016 Nov 15;55(23):12391–12399. doi: 10.1021/acs.inorgchem.6b02288

Figure 5.

Figure 5

Thermodynamics of O-O homolysis for 3 on the S = 0 (violet line), S = 1 (red line), and S = 2 (magenta line) surfaces, as well as for the Fe analogue on the S = 1/2 (green line) surface. Energies are given as enthalpies, with Gibbs free energy at 298.15 K in parentheses. Homolysis of the O-O bond is 8.7 kcal mol−1 more unfavorable for 3 relative to the iron complex. Insets show the geometry optimized structures of 3 (upper) and [CoIV(Me3-TPADP)(O)(CH3CN)]2+ (lower) (black, C; blue, N; cyan, H; red, O; pink, Co).