Polyfunctional magnetic materials for molecular spintronics

寻找新型功能材料是现代化学科学的重要任务之一。分子化合物允许获得具有在单个分子水平上内置的各种优异性质的材料。其中一个可能的应用是分子自旋电子器件，主要用于信息存储和处理。本项目的目标是有助于寻找能够可逆地切换其磁性的新分子材料，以便将其用于未来的分子自旋电子器件中用于信息存储和处理。除了满足在分子自旋电子器件中使用这些化合物所必需的要求（例如，以两种自旋状态存在的能力、缓慢的磁弛豫或长的相位记忆时间）之外，它们还必须具有使得可以控制它们的磁特性的额外性质。为此，本项目将进行系统的研究，研究3d和4f过渡金属多核配合物的电子和分子结构的各个方面。因此，研究对分子材料的磁性和电子性质的影响取决于金属离子及其组合的选择，以及配体中取代基的影响或用于切换系统的刺激的影响。当然，这项成功研究的先决条件是，正确选择合适的配体，使不同组成的多核配合物与3D-和4F-过渡金属的给定组合成为可能。在这个项目中，我们提出了取代的酰基吡唑吡啶包含2-（吡唑-3-基）吡啶和β-二酮结合口袋。已经证明这两种单元分别在2-（吡唑-3-基）吡啶和β-二酮化物片段的配位环境中选择性结合3d-和4f-过渡金属离子，显示自旋跃迁（例如，对于Fe（II）和Co（II））或单分子磁体行为（例如，对于Co（II）和Dy（III））或量子位（例如，对于Mn（II）和Gd（III））。我们现在将在一个配体中使用两个配位口袋的组合，使得3d-和4f-过渡金属的两个不同离子可以同时结合，从而产生具有多功能性质的非常多种类的多核配合物。

The search for new types of functional materials is one of the crucial tasks of modern chemical science. Molecular compounds allow to obtain materials with various excellent properties that are built-in at the level of a single molecule. One of the possible applications is in molecular spintronic devices, mostly, for information storage and processing. The goal of the present project is to contribute to the search for new molecular materials able to reversibly switch their magnetic properties in order to use them in future molecular spintronic devices for information storage and processing. In addition to meeting the requirements necessary for the use of such compounds in molecular spintronic devices (e.g. the ability to exist in two spin states, slow magnetic relaxation, or a long phase memory time), they must have additional properties that make it possible to control their magnetic characteristics. To this end, a systematic study will be carried out in this project, in which various aspects of the electronic and molecular structure are investigated in a variety of polynuclear complexes of 3d and 4f transition metals. Thus, the influence on the magnetic and electronic properties of the molecular materials is investigated depending on the choice of metal ions and their combinations, as well as the influence of the substituents in the ligands or the influence by the stimuli used to switch the systems.The prerequisite for this successful study is, of course, the right choice of suitable ligands that enable polynuclear complexes of different compositions with a given combination of 3d- and 4f- transition metals. In this project, we propose substituted acylpyrazole pyridines containing 2-(pyrazol-3-yl)pyridine and beta-diketonate binding pockets. Both units have been proven to selectively bind 3d- and 4f- transition metal ions showing either a spin transition (e.g. for Fe(II) and Co(II)) or single molecule magnet behavior (e.g. for Co(II) and Dy(III)) or be qubits (e.g. for Mn(II) and Gd(III)) in the coordination environment of either the 2-(pyrazol-3-yl)pyridine and beta-diketonate fragments, respectively. We will now use of the combination of both coordination pockets in just one ligand, so that two different ions of 3d- and 4f- transition metals can be bound simultaneously, resulting in a very large variety of multi-nuclear complexes with multifunctional properties.