Macrocyclic Hexagonal Bipyramidal Dy(III)-Based Single-Molecule Magnets with a D6h Symmetry,Crystal Growth & Design

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Macrocyclic Hexagonal Bipyramidal Dy(III)-Based Single-Molecule Magnets with a D6h Symmetry
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2023-08-21 , DOI: 10.1021/acs.cgd.3c00813
Shuwen Jia ₁ , Xinrui Zhu ₁ , Bing Yin ₂ , Yubao Dong ₁ , Ao Sun ₁ , Dong-feng Li ₁

Affiliation

The design and synthesis of air-stable single-molecule magnets (SMMs) with large effective barriers of magnetic reversal and remarkably slow relaxation times are challenging. The design and synthesis of air-stable complexes with large effective magnetic reversal barriers and remarkably slow relaxation times are challenging in the field of SMMs. Herein, we present an air-stable hexagonal bipyramid [Dy^III(bpyN4)(Ph₃SiO)₂](BPh₄) (1) (bpyN4 = neutral hexaaza macrocyclic Schiff base ligand derived of 6,6′-diformyl-2,2′-bipyridyl and triethylenetetramine). The magnetic data demonstrate that the complex shows zero-field SMM behavior with magnetic hysteresis loops up to 13 K and an effective barrier of 584 K for 1. The experimental effective barrier is close to the energy of the first excited Kramers doublet (E_KD1) obtained from ab initio calculations.

中文翻译：

具有 D6h 对称性的大环六方双锥 Dy(III) 基单分子磁体

设计和合成具有大的有效磁反转势垒和非常慢的弛豫时间的空气稳定单分子磁体（SMM）具有挑战性。具有大的有效磁反转势垒和非常慢的弛豫时间的空气稳定配合物的设计和合成在SMM领域具有挑战性。在此，我们提出了一种空气稳定的六角双锥体 [Dy ^III (bpyN4)(Ph ₃ SiO) ₂ ](BPh ₄ ) ( 1 ) (bpyN4 = 源自 6,6'-diformyl-2 的中性六氮杂大环席夫碱配体， 2'-联吡啶和三乙烯四胺）。磁性数据表明，该复合体表现出零场 SMM 行为，磁滞回线高达 13 K，有效势垒为 584 K1 . 实验的有效势垒接近从头计算得到的第一激发克莱默双峰( E _{KD1 )的能量。}

更新日期：2023-08-21

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