Quantum chemical investigations on the function of different metal atoms in transition metal catalyzed reactions (B01)

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This 3MET project performs quantum chemical calculations of catalytic reactions by bi- and trinuclear transition metal complexes with a special focus on the interplay of the metal centres, and on intermediates and transition states. For a detailed analysis of cooperative effects, it defines and investigates model systems which allow switching off various interactions. It employs partitioning schemes to analyse the interaction energies and it continues to study redox induced catalysis. It is planned to extend the investigated systems to processes where electron (or excitation energy) transfer takes place between the metal centres. This in-cludes systems for photocatalysis (CO2 reduction) and redox reactions.