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

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

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 ωs.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.

Original languageEnglish
Pages (from-to)847-854
Number of pages8
JournalChemPhysChem
Volume10
Issue number5
DOIs
Publication statusPublished - 23 Mar 2009

Keywords

  • Density functional calculations
  • Ligand effects
  • Nephelauxetic series
  • Spectrochemical series
  • Transition metals

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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