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Keywords:

  • density functional calculations;
  • exchange interactions;
  • ferromagnetic interactions;
  • magnetic properties;
  • quantum chemistry

Abstract

The sign of the exchange interaction in dinuclear CrIIINiII complexes was analyzed using theoretical methods based on density functional theory. This approach allowed us to reproduce the experimental J values correctly. In addition, the Kahn–Briat model, which uses the square of the sum of the overlaps between the magnetic orbitals to correlate with the exchange coupling constant, provided a reasonable correlation between the different types of CrIIINiII complexes when using biorthogonalized orbitals. We also examined the exchange interactions in two polynuclear CrIIINiII complexes: a Cr7Ni ring and an S-shaped Cr12Ni3 complex. We concluded that both systems exhibit antiferromagentic interactions, and that the CrIII⋅⋅⋅NiII interactions are similar in value to the CrIII⋅⋅⋅CrIII exchange couplings.