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Mechanism of Magnetostructural Transitions in Copper-Nitroxide-Based Switchable Molecular Magnets: Insights from ab Initio Quantum Chemistry Calculations
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2015-06-30 00:00:00 , DOI: 10.1021/acs.inorgchem.5b00794 Julie Jung 1, 2 , Boris Le Guennic 2 , Matvey V. Fedin 3 , Victor I. Ovcharenko 3 , Carmen J. Calzado 1
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2015-06-30 00:00:00 , DOI: 10.1021/acs.inorgchem.5b00794 Julie Jung 1, 2 , Boris Le Guennic 2 , Matvey V. Fedin 3 , Victor I. Ovcharenko 3 , Carmen J. Calzado 1
Affiliation
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The gradual magnetostructural transition in breathing crystals based on copper(II) and pyrazolyl-substituted nitronyl nitroxides has been analyzed by means of DDCI quantum chemistry calculations. The magnetic coupling constants (J) within the spin triads of Cu(hfac)2LBu·0.5C8H18 have been evaluated for the X-ray structures reported at different temperatures. The coupling is strongly antiferromagnetic at low temperature and becomes ferromagnetic when the temperature increases. The intercluster magnetic coupling (J′) is antiferromagnetic and shows a marked dependence on temperature. The magnetostructural transition can be reproduced using the calculated J values for each structure in the simulation of the magnetic susceptibility. However, the μ(T) curve can be improved nicely by considering the coexistence of two phases in the transition region, whose ratio varies with temperature corresponding to both the weakly and strongly coupled spin states. These results complement a recent VT-FTIR study on the parent Cu(hfac)2LPr compound with a gradual magnetostructural transition.
中文翻译：
基于氮氧化铜的可切换分子磁体中磁结构转变的机制：从头算量子化学计算的见解
通过DDCI量子化学计算，分析了基于铜（II）和吡唑基取代的亚硝酰基氮氧化物的呼吸晶体中的逐步磁结构转变。对于在不同温度下报道的X射线结构，已经评估了Cu（hfac）2 L Bu ·0.5C 8 H 18的自旋三单元组内的磁耦合常数（J）。耦合在低温下具有强反铁磁性，而在温度升高时变为铁磁性。簇间磁耦合（J '）是反铁磁的，并且表现出对温度的显着依赖性。磁结构转变可以通过计算得出的J来重现磁化率模拟中每个结构的数值。但是，通过考虑过渡区中两相的共存，可以很好地改善μ（T）曲线，过渡区的比例随温度的变化而变化，这对应于弱耦合和强耦合自旋状态。这些结果补充了最近对母体Cu（hfac）2 L Pr化合物进行逐步磁结构转变的VT-FTIR研究。
更新日期：2015-06-30
中文翻译：
基于氮氧化铜的可切换分子磁体中磁结构转变的机制：从头算量子化学计算的见解
通过DDCI量子化学计算，分析了基于铜（II）和吡唑基取代的亚硝酰基氮氧化物的呼吸晶体中的逐步磁结构转变。对于在不同温度下报道的X射线结构，已经评估了Cu（hfac）2 L Bu ·0.5C 8 H 18的自旋三单元组内的磁耦合常数（J）。耦合在低温下具有强反铁磁性，而在温度升高时变为铁磁性。簇间磁耦合（J '）是反铁磁的，并且表现出对温度的显着依赖性。磁结构转变可以通过计算得出的J来重现磁化率模拟中每个结构的数值。但是，通过考虑过渡区中两相的共存，可以很好地改善μ（T）曲线，过渡区的比例随温度的变化而变化，这对应于弱耦合和强耦合自旋状态。这些结果补充了最近对母体Cu（hfac）2 L Pr化合物进行逐步磁结构转变的VT-FTIR研究。
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