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

• Subject Area: Chemistry ; Physics
• Term: from 2011 to 2022
• Website: Homepage
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 142808194

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.

• DFG Programme: CRC/Transregios

Completed projects

• A01 - Quantum chemical calculations on the electronic structure and magnetism of heterometallic multinuclear complexes and clusters (Project Heads Fink, Karin ;  van Wüllen, Christoph )
• A02 - Electronic theory of magnetic multicenter complexes as logic-elements (Project Heads Hübner, Wolfgang ;  Lefkidis, Georg )
• A03 - Di- to tetranuclear compounds incorporating highly anisotropic paramagnetic metal ions (Project Head Powell, Annie )
• A04 - Conventional and synchrotron-based Mössbauer spectroscopy of photo-switchable oligonuclear com-plexes & magnetic exchange couplings in radical-bridged complexes (Project Heads Krüger, Ph.D., Hans-Jörg ;  Schünemann, Volker )
• A05 - Magnetism of isolated oligo nuclear transition metal complexes within ion traps (Project Head Niedner-Schatteburg, Gereon )
• A08 - Nuclear spin qudit cooperativity induced by electronic spin coupling (Project Heads Ruben, Mario ;  Wernsdorfer, Ph.D., Wolfgang )
• B01 - Quantum chemical investigations on the function of different metal atoms in transition metal catalyzed reactions (Project Head Fink, Karin )
• B02 - Heterodinuclear complexes combining electron-rich transition metals and hard Lewis acids and their implementation in cooperative catalysis (Project Heads Bräse, Stefan ;  Thiel, Werner R. )
• B03 - Homodinuclear Lanthanide Complexes and Heterodinuclear Lanthanide-d-Metal Complexes (Project Head Roesky, Peter )
• B04 - Di- and trinuclear transition metal complexes consisting of multidentate ligands and their application in homogeneous catalysis (Project Head Breher, Frank )
• B05 - Bimetallic Systems for C-C and C-X-Bond Formation (Project Head Paradies, Jan )
• B06 - Metal-metal interactions in homogeneous catalysis (Project Heads Gooßen, Lukas J. ;  Niedner-Schatteburg, Gereon )
• B07 - Defined cooperativity in catalytic Ru-Cu polynuclear systems (Project Head Patureau, Frederic W. )
• B08 - Multinuclear d-block metal complexes for catalysis of multi-electron redox reactions (Project Head Becker, Sabine )
• B09 - Multinuclear Transition Metal Complexes for the Photocatalytic Reduction of Carbon Dioxide (Project Head Bizzarri, Claudia )
• B10 - Mechanistic Studies of Reactions Catalyzed by Bi- and Trimetallic Complexes (Project Heads Gooßen, Lukas J. ;  Patureau, Frederic W. )
• C01 - Ab initio computation of optical properties of oligonuclear transition metal and lanthanide compounds (Project Head Klopper, Willem M. )
• C02 - Structure, electronic states and reactions of isolated transition metal containing aggregates and complexes (Project Heads Gerhards, Markus ;  Niedner-Schatteburg, Gereon )
• C03 - Multinuclear Gold Complexes (Project Head Roesky, Peter )
• C04 - Ultrafast Molecular Dynamics in Metal Complexes (Project Heads Diller, Rolf ;  Riehn, Christoph )
• C05 - Spectroscopy and electron dynamics of polynuclear lanthanide and transition metal complexes (multi-lanthanide) (Project Heads Cinchetti, Mirko ;  Ruben, Mario )
• C06 - Polynuclear metal phthalocyanin and metal porphyrin complex ions: Gas-phase structures and reactivi-ties (Project Heads Kappes, Manfred ;  Niedner-Schatteburg, Gereon ;  Weis, Patrick )
• C07 - Luminescence properties of isolated lanthanide and transition metal complexes (Project Heads Kappes, Manfred ;  Lebedkin, Sergej ;  Schooß, Detlef )
• C09 - Electronic dynamics of luminescent 3MET systems (Project Heads Aeschlimann, Martin ;  Stadtmüller, Benjamin )
• T01 - Luminescent Bi- and Trimetaiiic TADF Metai Complexes with Smart Ligands for OLED Applications (Project Head Bräse, Stefan )
• Z01 - Central coordination of 3MET (Project Head Niedner-Schatteburg, Gereon )
• Ö - Public relations activities in 3MET (Project Heads Hornung, Gabriele ;  Kappes, Manfred ;  Niedner-Schatteburg, Gereon )

• Applicant Institution: Rheinland-Pfälzische Technische Universität Kaiserslautern-Landau
• Co-Applicant Institution: Karlsruher Institut für Technologie
• Participating University: Ruhr-Universität Bochum
• Spokesperson: Professor Dr. Gereon Niedner-Schatteburg