Non-classical paramagnetic susceptibility and anisotropy in lanthanide coordination complexes: a combined experimental and theoretical study

进入世纪，稀土元素在社会和工业中的应用越来越广泛。甚至你的移动的手机也含有多达9种不同的稀土元素，利用它们独特的磁性和光学特性。这些性质的应用的进展要求我们更好地理解其行为的物理化学起源。这一过程的一个关键部分是开发新的理论来测试我们的理解，并指导我们设计新的化学应用。特别重要的是稀土元素在其化合物中的磁性行为，以及由未成对电子密度引起的“顺磁性”的方向依赖性的分支。这种行为不仅在新的磁性材料的设计中具有重要的影响，而且在它们在磁共振成像（MRI）中的使用中也具有重要的影响，自1988年以来，它们已被用作造影剂以辅助疾病的临床诊断。例如，顺磁性镧系元素配位络合物被创建为质子化学位移磁共振探针，这是成像技术的根本变化，直接关系到成像技术在医疗保健中的重要性。这个多学科项目汇集了三个科学家团队，他们在达勒姆，曼彻斯特和南安普顿具有互补的专业知识，以开发和测试新的理论和计算方法，这将促进更好地了解新系列稀土化合物的磁特性，这些化合物与它们在磁性和MRI中的应用范围直接相关。

Rare earth elements are used widely in society and industry in the 21st century. Even your mobile phone contains up to 9 different rare earth elements, harnessing their unique magnetic and optical properties. Advances in the application of these properties requires that we understand better the physicochemical origins of their behaviour. A key part of this process is to develop new theories that test our understanding, and guide us in the design of new chemical applications. Of particular importance is the magnetic behaviour of the rare earth elements in their chemical compounds, and the ramifications of the directional dependence of the 'paramagnetism' that arises from unpaired electron density. This behaviour has important consequences not only in the design of new magnetic materials, but also in their use in magnetic resonance imaging (MRI) where they have been used since 1988 as contrast agents to assist in clinical diagnosis of disease. For example, paramagnetic lanthanide coordination complexes are being created as proton chemical shift magnetic resonance probes, in a radical change in imaging technology that directly relates to the importance of imaging technologies in healthcare. This multidisciplinary project brings together three teams of scientists with complementary expertise in Durham, Manchester and Southampton to develop and test new theoretical and computational approaches that will promote a better understanding of the magnetic properties of new series of rare earth chemical compounds that are directly relevant to their application in magnetism and their scope for use in MRI.