Single-ion magnetism in seven-coordinate YbIII complexes with distorted D5h coordination geometry,Dalton Transactions

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Single-ion magnetism in seven-coordinate YbIII complexes with distorted D5h coordination geometry
Dalton Transactions ( IF 3.5 ) Pub Date : 2017-09-04 00:00:00 , DOI: 10.1039/c7dt02461d
Dong-Qing Wu _{1,

2,

3,

4,

5} , Dong Shao _{1,

2,

3,

4,

5} , Xiao-Qin Wei _{1,

2,

3,

4,

5} , Fu-Xing Shen _{1,

2,

3,

4,

5} , Le Shi _{1,

2,

3,

4,

5} , Yi-Quan Zhang _{5,

6,

7,

8,

9} , Xin-Yi Wang _{1,

2,

3,

4,

5}

Affiliation

Two seven-coordinate compounds with pentagonal bipyramidal Yb^III centers, namely, [Yb(H₃Bmshp)(DMF)₂Cl₂]·DMF·1.5H₂O (1) and [Yb(H₃Bmshp)(DMF)₂Cl₂]·H₄Bmshp (2) (H₄Bmshp = (2,6-bis[(3-methoxysalicylidene)hydrazinecarbonyl]-pyridine)) were synthesized by changing the molar ratio of reactants in DMF. The structures of compounds 1 and 2 are very similar, except for the existence of different lattice molecules: one DMF and one and a half water molecules in 1, and one neutral uncoordinated ligand in 2. The coordination geometries of both the pentagonal bipyramidal Yb^III centers (YbCl₂N₁O₄) in compounds 1 and 2 are also very similar with only slight differences. Magnetic data analyses revealed that the subtle structure variations result in remarkable different slow magnetic relaxation properties of compounds 1 and 2. To further understand their magnetic behaviors, ab initio calculations were performed for both compounds 1 and 2. The calculated results indicate that the magnetic anisotropies of compounds 1 and 2 are significantly different: easy-plane magnetic anisotropy for 1 and easy-axis magnetic anisotropy for 2. To the best of our knowledge, these compounds are the first Yb^III-based SIMs of pentagonal bipyramidal geometry.

中文翻译：

D _5h配位几何畸变的七坐标Yb ^III配合物中的单离子磁性

具有五角双锥体Yb ^III中心的两个七坐标化合物，即[Yb（H ₃ Bmshp）（DMF）₂ Cl ₂ ]·DMF·1.5H ₂ O（1）和[Yb（H ₃ Bmshp）（DMF）₂通过改变DMF中反应物的摩尔比来合成Cl ₂ ]·H ₄ Bmshp（2）（H ₄ Bmshp =（2,6-双[（3-甲氧基水杨基）肼羰基]-吡啶））。化合物的结构1和2非常相似，除了不同的晶格分子的存在：一个DMF和一个与在半水分子1和一个中性配位体不协调在2。化合物1和2中两个五边形双锥体的Yb ^III中心（YbCl ₂ N ₁ O ₄）的配位几何形状也非常相似，只有一点点差异。磁数据分析表明，细微的结构变化导致化合物1和2的显着不同的慢磁弛豫特性。为了进一步了解它们的磁行为，对化合物1和2都进行了从头算的计算。。计算结果表明，化合物1和2的磁各向异性显着不同：易平面磁各向异性为1和易轴磁各向异性为2。据我们所知，这些化合物是第一个基于Yb ^III的五边形双锥体几何形状的SIM。

更新日期：2017-09-18

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