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A New View on the Spectrochemical and Nephelauxetic Series on the Basis of Spin‐Polarized Conceptual DFT
Author(s) -
Moens Jan,
Jaque Pablo,
De Proft Frank,
Geerlings Paul
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200800864
Subject(s) - series (stratigraphy) , chemistry , context (archaeology) , spectrochemical series , density functional theory , metal , ruthenium , computational chemistry , atomic physics , physics , ligand field theory , ion , paleontology , organic chemistry , biology , catalysis , biochemistry
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.