Probing the influence of the ligands on the magnetism of dinuclear manganese, iron, and chromium complexes supported by aroylhydrazone

Alex Domingo, David Specklin, Vitor Rosa, Samir Mameri, Vincent Robert, Richard Welter

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The influence of aroylhydrazone and bridging ligands on the exchange coupling constant (J) of five dinuclear metal complexes is analyzed through ab initio calculations. The complete active space second-order perturbation theory with localized orbitals offers not only estimates of J but also detailed information about the contributions of the molecular regions to the overall magnetism. This computational strategy is first validated for two previously reported ferromagnetic MnIII/MnIII and antiferromagnetic FeIII/FeIII complexes. Such calculations are extended to three new dinuclear complexes of MnIV, FeIII and Cr III constructed with a chemically simpler ligand (HL). We provide the synthesis and structural characterization (X-ray diffraction crystallography) of these three new compounds. The HL ligand exhibits little electronic influence over the J value, but it directs the magnetic properties of the compound by conditioning the relative arrangement of the metal centres.

Original languageEnglish
Pages (from-to)2552-2560
Number of pages9
JournalEuropean Journal of Inorganic Chemistry
Issue number15
DOIs
Publication statusPublished - May 2014

Keywords

  • Ab initio calculations
  • Magnetic properties
  • Metal-metal interactions
  • Transition metals

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