Von Eschwege, Karel G.Conradie, Jeanet2022-02-032022-02-032022Von Eschwege, K.G., & Conradie, J. (2022). 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. Electrochemistry Communications, 136, 107225. https://doi.org/10.1016/j.elecom.2022.1072251388-2481http://hdl.handle.net/11660/11395Ruthenium 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.enDFTPhotocatalystMLCTCyclic voltammetrySpectrumArticleAuthor(s)This is an open access article under the CC BY-NC-ND license