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A series of heterometallic [LnIII xCuII y] complexes, [Gd2Cu2] n ( 1), [Gd4Cu8] ( 2), [Ln9Cu8] (Ln=Gd, 3⋅Gd; Ln=Dy, 3⋅Dy), were successfully synthesized by a one-pot route at room temperature with three kinds of in situ carbonyl-related reactions: Cannizzaro reaction, aldol reaction, and oxidation. This strategy led to dysprosium analogues that behaved as single-molecule magnets (SMMs) and gadolinium analogues that showed significant magnetocaloric effect (MCE). In this study a numerical DFT approach is proposed by using pseudopotentials to calculate the exchange coupling constants in three polynuclear [Gd xCu y] complexes; with these values exact diagonalization or quantum Monte Carlo simulations have been performed to calculate the variation of the magnetic entropy involved in the MCE. For the [Dy9Cu8] complexes, local magnetic properties of the DyIII centers have been determined by using the CASSCF+RASSI method. [ABSTRACT FROM AUTHOR]

Multifunctional material: A remarkable case of a single‐molecule magnet that demonstrates white‐light emission and ferroelectricity was observed in a butterfly‐shaped chiral DyIII4 cluster, [Dy4(μ‐bpt)4(μ3‐OH)2(μ‐OMe)2(NO3)4]⋅3 MeOH (bpt=3,5‐bis(pyridin‐2‐yl)‐1,2,4‐trizolate, see figure). [ABSTRACT FROM AUTHOR]