当前位置：
X-MOL 学术
›
J. Phys. Chem. Lett.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Effect of the Diamagnetic Single-Crystalline Host on the Angular-Resolved Electron Nuclear Double Resonance Experiments: Case of Paramagnetic [nBu4N]2[Cu(opba)] Embedded in Diamagnetic [nBu4N]2[Ni(opba)]
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-10-15 , DOI: 10.1021/acs.jpclett.9b02523 Ruslan Zaripov 1 , Stanislav Avdoshenko 2 , Iskander Khairuzhdinov 1 , Kev Salikhov 1 , Violeta Voronkova 1 , Saddam Weheabby 3 , Tobias Rüffer 3 , Alexey Popov 2 , Bernd Büchner 2, 4 , Vladislav Kataev 4
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2019-10-15 , DOI: 10.1021/acs.jpclett.9b02523 Ruslan Zaripov 1 , Stanislav Avdoshenko 2 , Iskander Khairuzhdinov 1 , Kev Salikhov 1 , Violeta Voronkova 1 , Saddam Weheabby 3 , Tobias Rüffer 3 , Alexey Popov 2 , Bernd Büchner 2, 4 , Vladislav Kataev 4
Affiliation
|
The electron spin resonance (ESR) and electron nuclear double resonance (ENDOR) spectroscopies are frequently used to determine hyperfine (A) and quadrupole (Q) tensors for the paramagnetic transition-metal complexes, which knowledge enables estimation of the spin density distribution in the complex and the assessment of magnetic exchange pathways in polynuclear molecular networks. The most accurate results can be obtained if paramagnetic complexes are isolated in a single-crystalline diamagnetic host. In this work we were able to detect angle-resolved ESR/ENDOR spectra of the paramagnetic [nBu4N]2[Cu(opba)] (opba = o-phenylenebis(oxamato) complex hosted by the single crystal of diamagnetic [nBu4N]2[Ni(opba)], which allow recovery of A, Q, and g-tensors, all at once. Remarkably, with the aid of theoretical modeling, our data have unveiled the effect of multipositional hosting of the paramagnetic complex in the diamagnetic matrix. This effect can have a profound influence on the data handling and must be carefully considered while interpreting similar experiments.
中文翻译：
反磁性单晶基质对角分辨电子核双共振实验的影响：顺磁性[ n Bu 4 N] 2 [Cu（opba）]嵌入反磁性[ n Bu 4 N] 2 [Ni（opba）]的情况]
电子自旋共振（ESR）和电子核双共振（ENDOR）光谱通常用于确定顺磁过渡金属配合物的超精细（A）和四极（Q）张量，这些知识使我们能够估算出自旋密度分布中的自旋密度分布。复杂和多核分子网络中的磁交换路径的评估。如果将顺磁性配合物隔离在单晶抗磁性基质中，则可以获得最准确的结果。在这项工作中，我们能够检测顺磁性[ n Bu 4 N] 2 [Cu（opba）]（opba = o-亚苯基双（oxamato）络合物由抗磁性[ n Bu 4 N] 2 [Ni（opba）]单晶托管，可同时回收A，Q和g张量。值得注意的是，借助理论建模，我们的数据揭示了顺磁性复合物在反磁性基质中的多位置宿主效应。这种影响可能会对数据处理产生深远影响，在解释类似实验时必须仔细考虑。
更新日期：2019-10-16
中文翻译：
反磁性单晶基质对角分辨电子核双共振实验的影响：顺磁性[ n Bu 4 N] 2 [Cu（opba）]嵌入反磁性[ n Bu 4 N] 2 [Ni（opba）]的情况]
电子自旋共振（ESR）和电子核双共振（ENDOR）光谱通常用于确定顺磁过渡金属配合物的超精细（A）和四极（Q）张量，这些知识使我们能够估算出自旋密度分布中的自旋密度分布。复杂和多核分子网络中的磁交换路径的评估。如果将顺磁性配合物隔离在单晶抗磁性基质中，则可以获得最准确的结果。在这项工作中，我们能够检测顺磁性[ n Bu 4 N] 2 [Cu（opba）]（opba = o-亚苯基双（oxamato）络合物由抗磁性[ n Bu 4 N] 2 [Ni（opba）]单晶托管，可同时回收A，Q和g张量。值得注意的是，借助理论建模，我们的数据揭示了顺磁性复合物在反磁性基质中的多位置宿主效应。这种影响可能会对数据处理产生深远影响，在解释类似实验时必须仔细考虑。
京公网安备 11010802027423号