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Keywords:

  • Ab initio calculations;
  • dysprosium;
  • lanthanide;
  • luminescence;
  • magnetic properties
Thumbnail image of graphical abstract

Magnetic moments: The orientation of the title single-molecule magnet was investigated by magnetic single crystal and luminescence characterization, supported by ab initio calculations, and was found to be governed by the position of the hydrogen atoms of the apical water molecules. This finding suggests that simple magneto-structural correlations can give misleading clues for research in molecular magnetism as well as in the design of MRI contrast agents.