Review of DFT-simulated and experimental electrochemistry properties of the polypyridyl Row-1 Mn, Fe & Co, and Group-8 Fe, Ru and Os MLCT complexes

Ruthenium had up to date been pivotal in electro- and photocatalytic applications involving reduction of CO2 and H2O, and dye-sensitized solar cells. Commercial applications would seek use of earth-abundant metals instead. Towards this goal, it is key to review the synthesis, electrochemical and spectroscopical properties of associated metal-to-ligand charge transfer complexes of row-4 (Mn, Fe & Co) and column-8 (Fe, Ru & Os). The present report is limited to data obtained under exactly similar conditions, providing scientifically valid correlations. Only tris-coordinated bipyridyl and phenanthroline complex derivatives are considered, being representative of catalysts and dyes traditionally used in the above-mentioned fields. The accuracy of theoretical DFT techniques to simulate complex properties is highlighted.

Automated summary

This study provides a review of metal-to-ligand charge transfer complexes involving ruthenium, focusing on scientifically valid data obtained under identical conditions. The relevance of ruthenium is examined by considering specific complex derivatives traditionally used in catalytic and dye fields.