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Computed HOMO-LUMO orbital diagrams using DFT optimization using pBP/DN**basis sets. The frontier orbitals of complex 1 and 4 are shown for different oxidation states of these complexes. Specifically A shows LUMO and HOMO orbitals associated with [Cu(phen)2]+ B shows related orbitals for [Cu(phen)2OTf]+, C shows LUMO and HOMO orbitals calculated for [Cu(dafo)2]+, and D shows the frontier orbitals for [Cu(dafo)2OH]+
