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• W2313391642 endingPage "2605" @default.
• W2313391642 startingPage "2598" @default.
• W2313391642 abstract "We investigate and compare the magnetic properties of two isostructural DyIII-containing complexes. The DyIII ions are chelated by hexadentate ligands and possess two apical bidendate nitrate anions. In dysprosium(III) N,N′-bis(imine-2-yl)methylene-1,8-diamino-3,6-dioxaoctane (1), the ligand’s donor atoms are two alkoxo, two pyridine, and two imine nitrogen atoms. Dysprosium(III) N,N′-bis(amine-2-yl)methylene-1,8-diamino-3,6-dioxaoctane (2) is identical with 1 except for one modification: the two imine groups have been replaced by amine groups. This change has a minute effect on the structure and a larger effect the magnetic behavior. The two complexes possess slow relaxation of the magnetization in the presence of an applied field of 1000 Oe but with a larger barrier for reorientation of the magnetization for 1 (Ueff/kB = 50 K) than for 2 (Ueff/kB = 34 K). First-principles calculations using the spin–orbit complete active-space self-consistent-field method were performed and allowed to fit the experimental magnetization data. The calculations gave the energy spectrum of the 2J + 1 sublevels issued from the J = 15/2 free-ion ground state. The lowest-lying sublevels were found to have a large contribution of MJ = ±15/2 for 1, while for 2, MJ = ±13/2 was dominant. The observed differences were attributed to a synergistic effect between the electron density of the ligand and the small structural changes provoked by a slight alteration of the coordination environment. It was observed that the stronger ligand field (imine) resulted in complex 1 with a larger energy barrier for reorientation of the magnetization than 2." @default.
• W2313391642 created "2016-06-24" @default.
• W2313391642 creator A5009883318 @default.
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• W2313391642 creator A5075694197 @default.
• W2313391642 date "2014-02-17" @default.
• W2313391642 modified "2023-10-12" @default.
• W2313391642 title "Structural and Electronic Dependence of the Single-Molecule-Magnet Behavior of Dysprosium(III) Complexes" @default.
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• W2313391642 doi "https://doi.org/10.1021/ic402950j" @default.
• W2313391642 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24533673" @default.
• W2313391642 hasPublicationYear "2014" @default.
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