New frontiers in coordination chemistry: designing molecules and coordination polymer materials with novel properties

该配位化学研究计划的目标是含金属分子的合成，性质和应用，重点是（a）含金属配位聚合物（CP）作为先进材料和（B）过渡金属和锕系化合物与未配对电子。 这些研究的核心是需要了解如何通过选择金属和支持配体来控制金属络合物和CP的结构、性质和反应性。 例如，控制3-D超分子结构的能力对于设计具有有用的双折射、多孔或磁性的材料是必不可少的，因此如何选择性地产生具有特定组成、形状或拓扑结构的CP的问题至关重要。 开发新的磁性材料还需要了解基本的磁相互作用。 确定稳定不同金属自旋和氧化态的因素以及这些因素如何影响金属化合物与未成对电子的反应性是必要的，以便设计分子作为一系列化学过程的催化剂。 为了解决这些关键问题，该研究计划利用我们在控制结构维度和3-D几何形状方面的专业知识，设计具有不寻常的汽致变色，发光，双折射，磁性，热膨胀和其他特性的CP材料。一般来说，对结构-性能关系的基本理解的增加将导致有用材料的合理设计。 我们获得专利的氨传感器材料、高双折射光学材料和最近的CP光刻技术说明表明了这种全球方法的重要性和可行性。 该研究计划还将探索未成对电子对过渡金属和锕系化合物氨基络合物反应性和稳定性的影响，通过揭示不寻常的结构，磁性和反应性来推动有机金属化学的知识边界。它还可以识别用于氧化还原、小分子活化和聚合反应性的催化剂。这个跨学科的研究项目也提供了大量的HQP培训。

This coordination chemistry research program targets the synthesis, properties and applications of metal-containing molecules, focusing on (a) metal-containing coordination polymers (CP) as advanced materials and (b) transition-metal and actinide compounds with unpaired electrons. At the heart of these studies is the requirement to understand how to control structure, properties and reactivity of metal complexes and CP via the choice of metals and supporting ligands. For example, the ability to control 3-D supramolecular structures is essential to designing materials with useful birefringent, porous or magnetic properties, and hence the questions of how to selectively generate CP with a particular composition, shape or topology are critically important. Developing new magnetic materials also requires an understanding of fundamental magnetic interactions. Determining the factors stabilizing different metal spin and oxidation states and how these influence the reactivity of metal compounds with unpaired electrons is necessary in order to design molecules as catalysts for a range of chemical processes. To address these key issues, this research program exploits our established expertise in controlling structural dimensionality and 3-D geometry to design CP materials with unusual vapochromic, luminescent, birefringent, magnetic, thermal expansion and other properties. In general, an increased fundamental understanding of structure-property relationships will lead to the rational design of useful materials. Our patented ammonia sensor material, highly birefringent optical materials and recent illustration of CP photolithography indicates the significance and viability of this global approach. The research program will also probe the impact of unpaired electrons on transition-metal and actinide amido-complex reactivity and stability, pushing the knowledge boundaries of organometallic chemistry by revealing unusual structures, magnetism and reactivity. It may also identify catalysts for redox, small-molecule activation and polymerization reactivity. This interdisciplinary research program also provides a great deal of HQP training.