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. Author manuscript; available in PMC: 2018 Jun 14.
Published in final edited form as: J Am Chem Soc. 2017 Jun 6;139(23):7958–7973. doi: 10.1021/jacs.7b03292

Figure 10.

Figure 10

Occupied (bottom) and virtual (top) α-spin molecular orbitals comprised primarily of the Fe dyz, O–O σ*, and PhO− HOMO, shown at increasing O–O distances of 1.88, 2.25, and 2.6 Å. The change in population density illustrates the progressive transfer of an α electron from phenolate (occupied at the TS) into the O–O σ* (which increases in occupation).