The primary aspiration of modern chemistry is the utilization of a single molecule to achieve the desired function. Research within the TMMagCat project aims to design, synthesize, and study magnetic and catalytic properties of single-center first-row transition metal (TM) complexes and their multi-center derivatives. With the combination of experiment and theory on a one-to-one basis, understanding, controlling, and predicting properties of future materials will be reached.
The Project is based on a bottom-up approach, where chemical modifications of a molecule lead to fine-tuning desired physical properties and reactivity. To achieve this goal, we will systematically study, both from experimental and computational views, the magnetic and catalytic properties in a series of TM complexes when changing the metal ion and the ligands in a controlled way. All the factors influencing the characteristics of TM complexes will be studied- coordination number, molecular symmetry, ligand-field strength, spin-orbit coupling, spin and oxidation states, redox potential, spin, and charge localization. Our research will provide a roadmap on how to improve the magnetic properties of TM molecular magnets, as well as the selectivity and efficiency of TM catalysts. A joint effort of both experiment and theory will delve deeper into the origins of TM complexes’ electronic structure, magnetism, and reactivity, enabling us to master the usage of TM complexes.