Magnetic Coordination Capsules: Establishing a Rationally-Designed, Paramagnetic Host-Guest Approach to Molecular Magnets.

配位胶囊是通常所说的分子容器物种的子集，即具有中空内部空隙的化合物，能够包裹一个或多个完整的其他分子。与全有机分子容器物种(即只由碳、氮、氢和氧组成的容器)不同，配位胶囊是通过金属-配位键结合在一起的。与前者相比，这提供了几个优点，首先，由于金属配体键通常是动态的，它们可以通过自组装反应来制备。这是多个单独的组分反应形成一个单一物种的过程，其中，由于金属-配体键的动力学，可以纠正“错误”，从而使系统能够“选择”最稳定的实体。配位系统的第二个吸引人的方面是，金属元素本身可以用来赋予胶囊各种有趣的性质，这些性质通常与全有机化合物无关。在这个建议中，我们感兴趣的是使用含有未配对电子的金属元素。在包含多个带有未配对电子的金属中心的胶囊中，这些中心可以通过配位体骨架进行通信，因此一个金属位置上的未配对电子可以影响相邻位置电子的自旋方向(向上或向下)。在这项提议中，我们想要比以前已经完成的更进一步。我们想要证明，有可能将磁性胶囊包裹在一个包含更多未配对电子的物种中。这反过来将影响胶囊系统的磁性，即使在被包裹的物种和胶囊之间没有直接的化学(共价)键。总体而言，该项目将旨在进一步发展我们对磁-结构关系的理解。从现实世界的角度来看，磁性材料有各种应用，从制冷、信息存储设备和量子信息处理，到医学应用，如成像和热疗。

Coordination capsules are a subset of what are often referred to as molecular container species i.e. compounds with hollow internal voids that are capable of encapsulating one or more whole other molecule. In contrast to fully organic molecular container species (i.e. those that are composed of only carbon, nitrogen, hydrogen and oxygen), coordination capsules are held together using metal-ligand bonds. This provides several advantages over the former, firstly, as metal ligand bonds are often dynamic they can be prepared using self-assembly reactions. This is the process whereby multiple individual components react to form a single species, wherein "mistakes" can be corrected because of the dynamics of the metal-ligand bonds, such that the system is able to "select" the most stable entity. The second attractive facet of coordination systems is that the metallic elements themselves can be used to imbue the capsule with various interesting properties often not associated with fully organic congeners.In this proposal, we are interested in employing metallic elements that contain unpaired electrons. In a capsule that contains multiple metal centres with unpaired electrons, these can "communicate" through the ligand framework, such that the unpaired electrons of at one metal site can influence the orientation of spin (either up or down) of an electron at an adjacent site. In this proposal, we want to go a step further than has previously been accomplished. We want to demonstrate that it is possible to take the magnetic capsule and encapsulate a species that contains further unpaired electrons. This in turn will affect the magnetic properties of the capsule system, even though there is no direct chemical (covalent) bond between the encapsulated species and the capsule. Overall, this project will aim to further develop our understanding of magneto-structural relationships. From a real-world perspective, there are various applications of magnetic materials, ranging from refrigeration, information storage devices and quantum information processing, through to medical applications such as imaging and thermotherapy.