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. Author manuscript; available in PMC: 2018 Jun 4.
Published in final edited form as: Inorg Chem. 2016 Jun 14;55(13):6364–6375. doi: 10.1021/acs.inorgchem.6b01034

Figure 7.

Figure 7

Electronic structure of superoxide–Cu(II) sites. (A) FMOs of end-on O2-Cu(II) triplet. Left: d orbital σ-antibonding to the π* of superoxide in the CuOO plane. Right: superoxide π* orbital perpendicular to CuOO plane. (B) Magneto-structural correlation of side-on singlet (right) to end-on triplet (left).