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A) Frontier molecular orbital correlation of Cu(II)2(O2) ⇌ Cu(III)2(O)2 (μ-peroxo (blue) ⇌ μ-oxo (green)) equilibrium based on B) the unique spectral signatures present in XAS, UV-Vis, and rR spectra. C) The LUMO in both structures as possible frontier molecular orbitals for electrophillic aromatic attack.
