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. Author manuscript; available in PMC: 2017 Jul 20.
Published in final edited form as: J Am Chem Soc. 2016 Jul 6;138(28):8752–8764. doi: 10.1021/jacs.6b02176

Figure 4.

Figure 4

(A) XANES scans in the 1s → 3d region (Figure 2A, E0), 5 pt smoothed and with the rising XANES edge background subtracted. Offset in A(a.u.) for clarity. (B) 3d-orbital occupations of electronic states in the NiTMP relaxation pathway resulting from: (1) excitation of the porphyrin macrocycle, (2) charge transfer from the macrocycle π* orbital to the Ni metal center, (3) reverse charge transfer from Ni to the macrocycle via relaxation of a 3dz2 electron into the π hole, (4) relaxation of the 3dx2-y2 electron into the 3dz2 to recover the ground state d-orbital configuration. Note naming convention w.r.t. spin state.51