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首页> 外文期刊>RSC Advances >The effect of the second coordination sphere on the magnetism of [Ln(NO3)(3)(H2O)(3)]center dot(18-crown-6) (Ln = Dy and Er)
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The effect of the second coordination sphere on the magnetism of [Ln(NO3)(3)(H2O)(3)]center dot(18-crown-6) (Ln = Dy and Er)

机译：第二协调球对[LN（NO3）（3）（H2O）（3）]中心点（18-CROWN-6）（LN = DY和ER）的磁力学的影响

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摘要

The objective of this work was the exploration of the effect of the second coordination sphere on the magnetic properties of [Ln(NO3)(3)(H2O)(3)](18C6) (Ln = Dy (1) and Er (2)) compounds comprising co-crystallized 18-crown-6 ethers. Both compounds were identified as field-induced single molecule magnets (SMMs) with estimated magnetization reversal barriers U-eff = 66-71 K for 1 and U-eff = 21-24 K for 2. Theoretical calculations with the B3LYP functional revealed substantial change and redistribution of the electrostatic potential upon accounting for the second coordination sphere represented by two 18C6 molecules, which resulted in the change of the crystal-field around metal atoms. As a result, the multireference CASSCF calculations exposed significant impact of the second coordination sphere on the energy splitting of the respective H-6(15/2) (Dy-III) and I-4(15/2) (Er-III) ground states, the magnetization reversal barrier and the magnetic anisotropy parameters. Moreover, the calculated magnetization reversal barriers, U-calc. = 57 K for 1 and U-calc. = 16 K for 2, are in good agreement with the experimental values accentuating the importance of the second coordination sphere on the magnetic properties of SMMs.
机译：这个工作的目的是第二配位球的上的[LN（NO3）（3）（H 2 O）（3）]（18C6）（Ln为镝（1）和Er（2的磁特性的影响的探索））的化合物，其包含共结晶18-冠-6醚。这两种化合物被鉴定为电场感应单分子磁体（的SMM）与估计的磁化反转的障碍的U EFF = 66-71 K代表1和U-EFF = 21-24 K中2.使用B3LYP理论计算功能显示实质性的变化并且在占第二配位球的静电电位的再分配表示由两个18C6分子，这导致周围的金属原子的结晶场的变化。其结果是，该多引用CASSCF计算暴露的第二配位层上的相应的H-6（15/2）（镝-III）的能量分裂显著冲击和I-4（15/2）（二-III）基态时，磁化反转屏障和磁各向异性参数。此外，计算出的磁化反转的障碍，U-计算值。 = 57 K中1和U-计算。 = 16 K中2，是在与实验值加剧上的SMM的磁特性的第二配位球的重要性一致。

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  • 来源
    《RSC Advances》 |2019年第1期|共7页
  • 作者

    Herchel Radovan; Zoufaly Pavel; Nemec Ivan;

  • 作者单位

    Palacky Univ Fac Sci Dept Inorgan Chem 17 Listopadu 12 CZ-77146 Olomouc Czech Republic;

    Palacky Univ Fac Sci Dept Inorgan Chem 17 Listopadu 12 CZ-77146 Olomouc Czech Republic;

    Palacky Univ Fac Sci Dept Inorgan Chem 17 Listopadu 12 CZ-77146 Olomouc Czech Republic;

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  • 正文语种 eng
  • 中图分类 化学;
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