Computational versus experimental spectroscopy for transition metals

Knowledge of the electronic structure of transition-metal complexes is increasingly being obtained through joint efforts by theory and experiments. Here, we describe a variety of examples where spectroscopy is being used to determine, e.g., the oxidation state, spin state, or coordination environment around redox-active metal ions such as iron, manganese, or nickel. Both enzymatic and biomimetic systems are included, from the literature and from our own laboratories. It is shown that the combined efforts of wet and dry laboratories lead to a more profound understanding, and allows for systematic exploration of coordinate chemistry around the central metal atom.