A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFT.
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(S,Metal)+ condensed on the metal ion shows a remarkable analogy with some semi-empirical scales of the spectrochemical series. The local f(SS,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.
Moens
Jan
J
Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, Brussels, Belgium. Jan.Moens@vub.ac.be
Jaque
Pablo
P
De Proft
Frank
F
Geerlings
Paul
P