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• W2116591174 endingPage "17577" @default.
• W2116591174 startingPage "17567" @default.
• W2116591174 abstract "A series of heterometallic [Ln(III)(x)Cu(II)(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(x)Cu(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 Dy(III) centers have been determined by using the CASSCF+RASSI method." @default.
• W2116591174 created "2016-06-24" @default.
• W2116591174 creator A5006833860 @default.
• W2116591174 creator A5018744997 @default.
• W2116591174 creator A5024125935 @default.
• W2116591174 creator A5046236467 @default.
• W2116591174 creator A5056424118 @default.
• W2116591174 creator A5057548117 @default.
• W2116591174 creator A5059735887 @default.
• W2116591174 creator A5062973942 @default.
• W2116591174 date "2013-11-21" @default.
• W2116591174 modified "2023-10-17" @default.
• W2116591174 title "Cu ^II Gd ^III Cryogenic Magnetic Refrigerants and Cu ₈ Dy ₉ Single‐Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study" @default.
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