An electronic structural comparison of copper-peroxide complexes of relevance to hemocyanin and tyrosinase active sites

Self-consistent field-Xα-scattered wave (SCF-Xα-SW) calculations have been performed on a series of copper(II) peroxide structures to evaluate the effects of peroxide bridging geometry on the electronic structure and bonding. The series of structures investigated allows comparison of a set of copper-peroxide monomers and dimers with different binding geometries but with similar ligand environments. The Cu-O and O-O bonding interactions, magnetic exchange interactions, and excited-state transition energies are calculated and compared to experimental properties of structurally related analogues