This project is part of an ongoing investigation of the mechanism of electro-catalyzed reactions. In order to gain deeper understanding of the driving forces of the reaction, and to be able to better interpret experimental results, we have recently started a series of quantum chemical calculations. Focus of the calculations is on characterization of key intermediates and transition states, while taking into account possible variations in coordination geometry, oxidation and spin state for metal complexes. Additionally, we plan to establish a quantum chemistry based protocol for calculation of stability/dissociation constants of metal complexes. This is planned to be used both in connection with electro-catalysis, and for the design of ligands for radioactive tracers.