A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin‐Polarized Conceptual DFT

In a row: Chemical concepts from the spin‐polarized conceptual DFT field are used to explain the spectrochemical and nephelauxetic series within a group of ruthenium complexes.The spectrochemical and nephelauxetic series are analyzed within the context of spin‐polarized conceptual DFT. For a series of different [RuL 6 ] x complexes, the local spin‐philicity ${\omega _{{\rm{S}}{\rm{,Metal}}}^ + }$ condensed on the metal ion shows a remarkable analogy with some semi‐empirical scales of the spectrochemical series. The local ${f_{{\rm{SS}}{\rm{,Metal}}}^ + }$ Fukui function in turn can be linked to the nephelauxetic effect. Herein, we present a non‐empirical, unified approach for a quantitative discussion of both series.