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- W2003059424 abstract "Distorted cubane Mn4+Mn3+3 single-molecule magnets (SMMs) having the general chemical formula [Mn4+Mn3+3(μ3-L2−)3(μ3-X−)(OAc)−3(dbm)−3] (L = O; X = various; dbmH = dibenzoyl-methane), have been studied using first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn4+Mn3+3 SMMs is dominated by the π type hybridization between the dz2 orbitals at the three high-spin Mn3+ ions and the t2g orbitals at the Mn4+ ion. This result allows us to predict that the ferrimagnetic structure of Mn4+Mn3+3 molecules will be the most stable with the Mn4+-(μ3-L2−)-Mn3+ angle α ≈ 90°, while synthesized Mn4+Mn3+3 molecules have α ≈ 95°. To design new Mn4+Mn3+3 molecules having a much more stable ferrimagnetic state, one following approach is suggested: Controlling the Mn4+-(μ3-L2−)-Mn3+ exchange pathways by rational variations in ligands to strengthen the hybridization between Mn ions. By employed N-based ligands to form the Mn4+-(μ3-L2−)-Mn3+ exchange pathways, new distorted cubane Mn4+Mn3+3 molecules with α ≈ 90° have been designed. These molecules have the Mn4+-Mn3+ exchange coupling of about 2.5 times stronger than that of the synthesized Mn4+Mn3+3 molecules. These results should facilitate the rational synthesis of new SMMs." @default.
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- W2003059424 date "2011-04-01" @default.
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- W2003059424 title "Tailoring magnetic properties in Mn4 molecules: A way to develop single-molecule magnets" @default.
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- W2003059424 doi "https://doi.org/10.1063/1.3545812" @default.
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