Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of triangular dodecahedral DyIII over square antiprismatic DyIII as an SIM centre

Key Points

• The research investigates the magnetic properties of tri- and tetranuclear DyIII complexes and their structural characteristics.
• Synthesized various DyIII compounds depending on the solvent used.
• Conducted single crystal X-ray diffraction to determine structures.
• Performed direct current (dc) and alternating current (ac) magnetic measurements.
• Utilized ab initio CASSCF calculations to explore magnetic properties.
• Dodecahedral DyIII showed superior magnetic behavior compared to square antiprismatic DyIII.
• Single crystal structures confirmed distinct configurations of the DyIII complexes.
• Magnetic investigations revealed differences in relaxation behavior between the two geometries.