A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFT

Jan Moens; Pablo Jaque; Frank De Proft; Paul Geerlings

doi:10.1002/cphc.200800864

A new view on the spectrochemical and nephelauxetic series on the basis of spin-polarized conceptual DFT

Chemphyschem. 2009 Mar 23;10(5):847-54. doi: 10.1002/cphc.200800864.

Authors

Jan Moens¹, Pablo Jaque, Frank De Proft, Paul Geerlings

Affiliation

¹ Eenheid Algemene Chemie, Faculteit Wetenschappen, Vrije Universiteit Brussel (VUB), Pleinlaan 2, Brussels, Belgium. Jan.Moens@vub.ac.be

PMID: 19212963
DOI: 10.1002/cphc.200800864

Abstract

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.