TRR 88: Cooperative Effects in Homo- and Heterometallic Complexes (3MET)

跨区域CRC“同金属和异金属络合物中的协同效应（3 MET）”解决了原子金属中心之间相互作用和由此产生的分子性质之间的基本关系。解决这些问题将导致从均相催化到光子学等领域的新应用。3 MET专注于合成，物理化学表征和理论描述的配体稳定的同-和杂-金属配合物只含有几个金属原子-通常是三个。3 MET旨在了解多核络合物和簇中的金属-金属相互作用和结构，包括过渡金属和/或镧系元素原子。3 MET探索光活性材料，光电子学，磁信息存储，量子计算和选择性催化背景下的未来应用的基础。3 MET地址的协同效应，即不同于那些未耦合的金属中心的多核配合物的属性。 我们的目标是通过调整配合物来控制这种效果，并在这样做时优化它们的特定应用。在第三个资助期内，3 MET计划在计算合作性质方面实现预测准确性，并在选定的情况下实现3 MET复合物在特定应用（例如门控光致发光）方面的综合优化。3 MET的联合实验和理论研究计划包括19个研究领域内的化学和物理项目：A磁学，B合成和催化，以及C光学性质和光谱学。3 MET复合物是通过多种实验和理论方法（其中许多是在3 MET内独特和新开发的）进行研究的主题，允许合成，表征和从头算理论之间进行有效和明确的迭代循环。3 MET是两个参与机构的密切合作，德国凯泽斯鲁滕工业大学（TUK）和卡尔斯鲁厄理工学院（KIT），以及来自鲁尔大学波鸿（RUB）的贡献组-提供了一个独特的，互补的知识和技能的方法基础。

The Transregional CRC „Cooperative Effects in Homo- and Heterometallic Complexes (3MET)“ addresses the fundamental relationships connecting interactions between atomic metal centers and resulting molecular properties. Solving them will lead to new applications in fields ranging from homogeneous catalysis to pho-tonics. 3MET concentrates on the synthesis, physico-chemical characterization and theoretical description of ligand-stabilized homo- and hetero-bimetallic complexes containing only a few metal atoms – typically three. 3MET aims to understand metal-metal interactions and structures in multinuclear complexes and clusters comprising transition metal and/or lanthanide atoms. 3MET explores fundamentals for future applications in the contexts of photoactive materials, optoelectronics, magnetic information storage, quantum computing and selective catalysis.3MET addresses cooperative effects, i.e. properties of the multinuclear complexes which differ from those of the uncoupled metal centers. We aim to control such effects by tuning the complexes and in so doing opti-mize them for specific applications. For the third funding period, 3MET intends to achieve predictive accura-cies in calculations of cooperative properties and in selected cases to realize comprehension-based optimiza-tion of 3MET complexes for specific applications, e.g. gated photoluminescence. The joint experimental and theoretical research program of 3MET comprises 19 projects from chemistry and physics within the Research Areas: A Magnetism, B Synthesis and Catalysis, and C Optical Properties and Spectroscopy. 3MET complexes are subjects of study by a pool of diverse experimental and theoretical methods (many of them unique and newly developed within 3MET) allowing efficient and well-defined iterative cycles of collaboration between synthesis, characterization and ab initio theory. 3MET is an intense collabora-tion of the two participating institutions Technische Universität Kaiserslautern (TUK) and Karlsruhe Institute of Technology (KIT), together with a contributing group from Ruhr Universität Bochum (RUB) – providing for a unique, complementary methodological base of knowledge and skills.