Combining Magnetic Spectroscopy and Modern Multireference Methods to Understand the Properties of Bio-Inspired and Enzymatic Multicopper Systems

When magnetically active Cu(II) ions are present in proximity or interact through chemical bonds, their unpaired spin moments couple leading to a rich phenomenology in terms of magnetism and spectroscopy. This project involves a combined experimental and theoretical approach, where the French partners will synthesize and spectroscopically characterize biomimetic multinuclear Cu complexes, while the German partners will develop and apply DMRG-based multireference methods on these synthetic models. The combination of synthesis, spectroscopy and theory aims to first build the basis for interpreting the electronic structure, magnetism and spectroscopy of multicopper complexes, to apply the proven theoretical methods to models of enzymatic systems in order to understand the properties and function of the bioinorganic sites themselves, and finally to inform the synthesis of improved spectroscopic, and potentially functional, analogues of the biological multicopper sites.