Scheme 10. Spin Density Flow Observed in the DFT-Computed Electronically Asynchronous TS1 (A) and TS3 (B), Including Graphical Representations and Spin Densities (α–β).

Yellow lobes indicate α-spin; blue lobes indicate β-spin density, and H atoms are omitted for clarity. Blue bars describe cobalt-centered orbitals; red and green lobes represent 1e^–-filled and 2e^–-filled TAML- and nitrene-radical-based orbitals, respectively.