TMMagCat overview

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.


The main objectives of the Project are:

  1. To rationally design and synthesize TM complexes with large magnetic anisotropy
  2. To probe, both computationally and experimentally, the catalytic activity of the synthesized TM complexes (objective 1) and to design novel bio-inspired TM-based catalysts.
  3. To increase the visibility of the Team through the dissemination of the Project’s outcomes. The publication of  papers in well-established, high Impact Factor peer-reviewed scientific journals

To accomplish these goals, in TMMagCat, we further aim:

  • To develop computational, DFT-based techniques to perform reliable calculations of magnetic properties and mechanisms of catalytic reactions
  • To develop correlations between molecular geometry, electronic structure, magnetism, and reactivity and determine critical structural and electronic factors to achieve sizeable magnetic anisotropy and desired catalytic activity.

A synergy of computational and experimental techniques and expertise is necessary to address these scientific challenges of the project. Therefore, the TMMagCat team consists of experts in computational chemistry and modeling, as well as in the synthesis and characterization of coordination compounds.


To achieve the objectives, the Project is divided into four Work packages.

 Work package Title Start – end month
WP1 Design of molecular magnets 1-36
WP2 Design of molecular catalysts 13-36
WP3 Dissemination and outreach 1-36
WP4 Management and coordination 1-36

Scientific Impact

  • Rational design
  • Targeted synthesis
  • Fundamental understanding
  • New discoveries on the mechanisms of catalysis
  • Increasing scientific excellence


Single Molecular Magnets

  • Ultrahigh-density storage
  • Spintronics
  • Quantum computing

Complexes as Catalysts

  • Green Chemistry Principles
  • Non-toxic
  • Non-noble
  • Abundant, cheap