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Multi‐Magnetic Properties of a Novel SCO [Fe(3‐OMe‐Sal2trien)][Fe(tdas)2]·CH3CN Salt
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2020-10-13 , DOI: 10.1002/ejic.202000873 Nataliya Spitsyna 1 , Nikolay Ovanesyan 1 , Maxim Blagov 1, 2 , Vladimir Krapivin 1 , Anatolii Lobach 1 , Alexei Dmitriev 1 , Sergey Simonov 3 , Leokadiya Zorina 3 , Luca Pilia 4 , Paola Deplano 5 , Alexander Vasiliev 2, 6 , Olga Maximova 2, 7 , Eduard Yagubskii 1
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2020-10-13 , DOI: 10.1002/ejic.202000873 Nataliya Spitsyna 1 , Nikolay Ovanesyan 1 , Maxim Blagov 1, 2 , Vladimir Krapivin 1 , Anatolii Lobach 1 , Alexei Dmitriev 1 , Sergey Simonov 3 , Leokadiya Zorina 3 , Luca Pilia 4 , Paola Deplano 5 , Alexander Vasiliev 2, 6 , Olga Maximova 2, 7 , Eduard Yagubskii 1
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The multi‐magnetic salt [Fe(3‐OMe‐Sal2trien)][Fe(tdas)2]·CH3CN (1) has been prepared and fully characterized by a variety of methods. The crystal structure of 1, determined at 150, 297 and 350 K, consists of alternating layers composed by a parallel arrangement of the chains of isolated π–π coupled cation pairs of [Fe(3‐OMe‐Sal2trien)]+ and anion pairs of [Fe(tdas)2]–. The complex magnetic behavior of this salt is consistent with the sum of the contributions from spin‐crossover (SCO) cations and strong antiferromagnetically (AFM) coupled dimeric [Fe(tdas)2]22– anions. The observed gradual thermally induced spin transition (T1/2 = 195 K) is relatable to the cation exhibiting disordering of ethylene (–CH2–CH2–) groups between two conformers with a narrow thermal hysteresis of 6 K. The dc magnetization measurements and 57Fe Mössbauer spectroscopy at room temperature are in excellent agreement between γHS(%) value and ratio of disordering of ethylene groups obtained from X‐ray analysis. Mössbauer spectra at 80 K and 296 K indicate a spin transition between S = 1/2 and S = 5/2 for the iron(III) saltrien‐cation and confirms S = 3/2 for the [FeIII(tdas)2]– anion. The experimental results are supplemented with a theoretical Density Functional Theory (DFT) analysis.
中文翻译：
新型SCO [Fe（3-OMe-Sal2trien）] [Fe（tdas）2]·CH3CN盐的多磁性能
制备了多磁性盐[Fe（3-OMe-Sal 2 trien）] [Fe（tdas）2 ] · CH 3 CN（1），并已通过多种方法对其进行了全面表征。的晶体结构1，在150，297和350K的确定，包括由分离的π-π的耦合的阳离子双链的平行排列组成的交替层的[Fe（3-OME-SAL的2三烯）] +和[Fe（tdas）2 ] –的阴离子对。该盐的复杂磁行为与自旋交叉（SCO）阳离子和强反铁磁（AFM）偶联的二聚体[Fe（tdas）2] 2 2–阴离子。观察到的逐渐热诱导的自旋跃迁（T 1/2 = 195 K）与阳离子表现出两个构象异构体之间的乙烯（–CH 2 –CH 2 –）基团无序化的阳离子，窄的磁滞为6K。直流磁化测量和57在室温下的Fe穆斯堡尔谱是在之间非常一致γ HS由X射线分析得到的乙烯基的无序的（％）值和比率。在80 K和296 K处的Mössbauer光谱表明，铁（III）盐基化反应在S = 1/2和S = 5/2之间发生自旋转变并证实对于[Fe III（tdas）2 ] –阴离子，S = 3/2 。实验结果辅以理论密度泛函理论（DFT）分析。
更新日期：2020-12-22
中文翻译：
新型SCO [Fe（3-OMe-Sal2trien）] [Fe（tdas）2]·CH3CN盐的多磁性能
制备了多磁性盐[Fe（3-OMe-Sal 2 trien）] [Fe（tdas）2 ] · CH 3 CN（1），并已通过多种方法对其进行了全面表征。的晶体结构1，在150，297和350K的确定，包括由分离的π-π的耦合的阳离子双链的平行排列组成的交替层的[Fe（3-OME-SAL的2三烯）] +和[Fe（tdas）2 ] –的阴离子对。该盐的复杂磁行为与自旋交叉（SCO）阳离子和强反铁磁（AFM）偶联的二聚体[Fe（tdas）2] 2 2–阴离子。观察到的逐渐热诱导的自旋跃迁（T 1/2 = 195 K）与阳离子表现出两个构象异构体之间的乙烯（–CH 2 –CH 2 –）基团无序化的阳离子，窄的磁滞为6K。直流磁化测量和57在室温下的Fe穆斯堡尔谱是在之间非常一致γ HS由X射线分析得到的乙烯基的无序的（％）值和比率。在80 K和296 K处的Mössbauer光谱表明，铁（III）盐基化反应在S = 1/2和S = 5/2之间发生自旋转变并证实对于[Fe III（tdas）2 ] –阴离子，S = 3/2 。实验结果辅以理论密度泛函理论（DFT）分析。
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