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Experimental and theoretical exploration of magnetic exchange interactions and single-molecule magnetic behaviour of bis(η1:η2:μ2-carboxylate)Gd/Dy systems.

The present report deals with the syntheses, crystal structures, dc/ac magnetic properties and DFT/ab initio CASSCF calculations of two isomorphous bis(η1:η2:μ2-acetate)GdIII2/DyIII2 compounds of the formula [LnIII2L2(acetate)4(MeOH)2] (1, Ln = Gd; 2, Ln = Dy), where HL is (E)-N'-(3-ethoxysalicylidene)acetohydrazide. The two lanthanide(iii) centres in each compound are symmetry-related owing to the presence of an inversion centre. Both compounds exhibit intramolecular ferromagnetic exchange interactions. The DyIII2 analogue is a single-molecule magnet (SMM) with Ueff = 52.8 cm-1 and τ0 = 1.52 × 10-6 s. DFT calculations for 1 and ab initio calculations for 2 also reveal ferromagnetic interactions. Ab initio calculations of the SMM behaviour of 2 and two other reported and structurally related compounds reveal the importance of the weak exchange interaction present between the two DyIII ions, and a relaxation mechanism has been developed to take into account the magnetic exchange interaction and to rationalize the observed difference in the Ueff values.