A03 - Controlling the Selectivity of Bioinspired Cu-Mediated O2 Activation for C-H Oxygenation

Project A03 develops new Cu complexes for the selective oxidation/oxygenation of strong C–H bonds, inspired by the Cu histidine brace motif of LPMO enzymes, and it develops predictive computational protocols for the accurate assessment of the thermochemistry and kinetics of Cu/Ox PCET reactivity. By closely intertwining experiment and theory the project aims to establish guidelines how the relative contributions of PT and ET driving forces and the degree of asynchronicity and/or tunneling in the key PCET step of the Cu/Ox intermediates can be controlled. Such insights will then be exploited for strategic tuning of reactivity and selectivity to target distinct C−H bonds in complex substrates.