A Local D4h Symmetric Dysprosium(III) Single-Molecule Magnet with an Energy Barrier Exceeding 2000 K*

Xia-Li Ding; Yuan-Qi Zhai; Tian Han; Wei-Peng Chen; You-Song Ding; Yan-Zhen Zheng

doi:10.1002/chem.202003931

A Local D_4h Symmetric Dysprosium(III) Single-Molecule Magnet with an Energy Barrier Exceeding 2000 K*

Chemistry. 2021 Feb 5;27(8):2623-2627. doi: 10.1002/chem.202003931. Epub 2021 Jan 14.

Authors

Xia-Li Ding¹, Yuan-Qi Zhai¹, Tian Han¹, Wei-Peng Chen¹, You-Song Ding¹, Yan-Zhen Zheng¹

Affiliation

¹ Frontier Institute of Science and Technology (FIST), School of Chemistry, Xi'an Jiaotong University Shenzhen Research School, State Key Laboratory for Mechanical Behavior of Materials, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of, Condensed Matter, Xi'an Jiaotong University, Xi'an, 710049, P. R. China.

PMID: 32996640
DOI: 10.1002/chem.202003931

Abstract

Three six-coordinate Dy^III single-molecule magnets (SMMs) [Dy(O^t Bu)₂ (L)₄ ]⁺ with local D_4h symmetry are obtained by optimizing the equatorial ligands. One of the compounds with L=4-phenylpyridine shows an energy barrier (U_eff ) of 2075(11) K, which is the third largest U_eff , and the first U_eff >2000 K for SMMs with axial-type symmetry so far. Ab initio analysis indicates that the exceptional uniaxial magnetic anisotropy is deeply related to the axially compressed octahedral geometry. This work provides a new insight into the local D_4h symmetry for high-performance SMMs.

Keywords: D4h symmetry; dysprosium; energy barrier; single-molecule magnets; six-coordinate.

Abstract

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