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).