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

跨区域CRC“Homo- and hetermetal Complexes （3MET）中的协同效应”研究了原子金属中心之间相互作用与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。3MET专注于仅含少量金属原子（通常为三个）的配体稳定的homo-和hetero-双金属配合物的合成、物理化学表征和理论描述。3MET旨在了解由过渡金属和/或镧系原子组成的多核配合物和簇中的金属-金属相互作用和结构。3MET为光活性材料、光电子学、磁信息存储、量子计算和选择性催化等领域的未来应用探索基础。3MET解决了协同效应，即多核配合物的性质不同于那些不耦合的金属中心。我们的目标是通过调整复合物来控制这种影响，从而为特定的应用优化它们。在第三个资助期，3MET计划在计算协同性质方面实现预测准确性，并在选定的情况下实现基于理解的3MET配合物优化，以用于特定应用，例如门控光致发光。3MET的联合实验和理论研究项目包括19个化学和物理研究领域的项目：A磁学，B合成和催化，C光学性质和光谱学。3MET配合物是通过多种实验和理论方法（其中许多是3MET独特的和新开发的）进行研究的主题，允许合成，表征和从头算理论之间高效和明确的迭代循环合作。3MET是两个参与机构Technische Universität Kaiserslautern （TUK）和Karlsruhe Institute of Technology （KIT）的密切合作，以及鲁尔Universität波宏（RUB）的一个贡献小组-提供独特的，互补的知识和技能方法基础。

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.