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MO diagrams of (TMC)FeIV=O in (A) S = 1 (ground) and (B) S = 2 states, showing that excitation of β-dxy e− into α-dx2–y2 orbital leads to spin-polarization of the α-manifold and a low-energy α-dz2 FMO for reactivity. (C) Isosurface plots of S = 2 FMOs.
