Cu~(II)-Gd~(III) Cryogenic Magnetic Refrigerants and Cu_8Dy_9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study

Jun-Liang Liu; Wei-Quan Lin; Yan-Cong Chen; Silvia Gómez-Coca; Daniel Aravena; Eliseo Ruiz; Ji-Dong Leng; Ming-Liang Tong

首页> 外文期刊>Chemistry: A European journal >Cu~(II)-Gd~(III) Cryogenic Magnetic Refrigerants and Cu_8Dy_9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study

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Cu~(II)-Gd~(III) Cryogenic Magnetic Refrigerants and Cu_8Dy_9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study

机译：吡啶甲醛和乙酰吡啶原位反应生成的Cu〜（II）-Gd〜（III）低温磁性制冷剂和Cu_8Dy_9单分子磁体：实验和理论研究

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A series of heterometallic [Ln_x~(III)Cu_y~(II)] complexes, [Gd_2Cu_2]_n (1), [Gd_4Cu-8] (2), [Ln_9Cu_8] (Ln=Gd, 3·Gd; Ln=Dy, 3·Dy), were successfully synthesized by a one-pot route at room temperature with three kinds of in situ carbonyl-related reactions: Cannizzaro reaction, aldol reaction, and oxidation. This strategy led to dysprosium analogues that behaved as single-molecule magnets (SMMs) and gadolinium analogues that showed significant magnetocaloric effect (MCE). In this study a numerical DFT approach is proposed by using pseudopotentials to calculate the exchange coupling constants in three polynuclear [Gd_xCu_y] complexes; with these values exact diagonalization or quantum Monte Carlo simulations have been performed to calculate the variation of the magnetic entropy involved in the MCE. For the [Dy_9Cu_8] complexes, local magnetic properties of the Dy~(III) centers have been determined by using the CASSCF+RASSI method.

机译：一系列异金属[Ln_x〜（III）Cu_y〜（II）]配合物[Gd_2Cu_2] _n（1），[Gd_4Cu-8]（2），[Ln_9Cu_8]（Ln = Gd，3·Gd; Ln = Dy ，3·Dy），在室温下通过一锅法成功地合成了3种与羰基相关的原位反应：Cannizzaro反应，羟醛反应和氧化反应。这种策略导致类似物表现为单分子磁体（SMM），而analogue类似物表现出显着的磁热效应（MCE）。在这项研究中，提出了一种数值DFT方法，该方法利用伪势来计算三种多核[Gd_xCu_y]配合物中的交换耦合常数。利用这些值，已经执行了精确的对角化或量子蒙特卡洛模拟，以计算MCE中涉及的磁熵的变化。对于[Dy_9Cu_8]配合物，已通过使用CASSCF + RASSI方法确定了Dy〜（III）中心的局部磁性。

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来源
《Chemistry: A European journal》 |2013年第51期|共11页
作者
Jun-Liang Liu; Wei-Quan Lin; Yan-Cong Chen; Silvia Gómez-Coca; Daniel Aravena; Eliseo Ruiz; Ji-Dong Leng; Ming-Liang Tong;
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3d–4f complexes; CASSCF calculations; density functional calculations; magnetocaloric effect; single-molecule magnets;

机译：3d-4f配合物;CASSCF计算;密度泛函计算;磁热效应;单分子磁体;

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1. Cu~(II)-Gd~(III) Cryogenic Magnetic Refrigerants and Cu_8Dy_9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study [J] . Jun-Liang Liu, Wei-Quan Lin, Yan-Cong Chen, Chemistry: A European journal . 2013,第51期

机译：吡啶甲醛和乙酰吡啶原位反应生成的Cu〜（II）-Gd〜（III）低温磁性制冷剂和Cu_8Dy_9单分子磁体：实验和理论研究
2. Symmetry-related [Ln~(III) _6Mn~(III) _(12)] clusters toward single-molecule magnets and cryogenic magnetic refrigerants [J] . Liu J.-L., Lin W.-Q., Chen Y.-C., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2013,第1期

机译：与对称有关的[Ln〜（III）_6Mn〜（III）_（12）]趋向于单分子磁体和低温磁性制冷剂
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机译：羧酸盐和硝酸盐-苯甲氧基三桥联双核NiIILnIII配合物（Ln = Eu，Gd，Tb，Ho，Er，Y）的家族：合成，实验和理论磁结构研究以及单分子磁体行为
4. The local magnetic properties of Mn_6~(III) Cr~(III)~(3+) and Fe_6~(III) Cr~(III)~(3+) single-molecule magnets deposited on surfaces studied by spin-polarized photoemission and XMCD with circularly polarized synchrotron radiation [C] . U. Heinzmann, A. Helmstedt, N. Dohmeier, ICPEAC . 2014

机译：Mn_6〜（III）Cr〜（III）〜（3+）和Fe_6〜（III）Cr〜（III）〜（3+）单分子磁铁的局部磁性特性沉积在旋转的表面上 - 具有圆极化同步辐射的循环光曝光和XMCD
5. Quantum magnetic phenomena in zero-dimensional through three-dimensional manganese(III)-based single-molecule magnets. [D] . Feng, Patrick Lulick. 2010

机译：通过基于三维锰（III）的单分子磁体在零维中产生量子磁性现象。
6. High-temperature magnetic blocking and magneto-structural correlations in a series of dysprosium(iii) metallocenium single-molecule magnets [O] . K. Randall McClain, Colin A. Gould, Khetpakorn Chakarawet, 2018

机译：（iii）金属茂单分子磁体中的高温磁阻和磁结构相关性
7. Cover Picture: Cu II Gd III Cryogenic Magnetic Refrigerants and Cu 8 Dy 9 Single‐Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study (Chem. Eur. J. 51/2013) [O] . Jun‐Liang Liu, Wei‐Quan Lin, Yan‐Cong Chen, 2013

机译：封面图片：CuIIgdIII低温磁性制冷剂和Cu 8 Dy 9单分子磁铁，由亚氨基醛和乙酰吡啶的原位反应产生：实验和理论研究（Chem。欧元。J. 51/2013）

Cu~(II)-Gd~(III) Cryogenic Magnetic Refrigerants and Cu_8Dy_9 Single-Molecule Magnet Generated by In Situ Reactions of Picolinaldehyde and Acetylpyridine: Experimental and Theoretical Study

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