Main research findings
Transition metal complexes occupy a leading role in catalysis and hold considerable importance in the synthesis of fine and specialty chemicals. They come in all shapes and forms to tackle specific challenges, aiming at efficiency. In this thesis, we use computational tools to explain the observed reactivity and design more efficient catalysts.
In the first study, alkali metal (lithium, sodium, potassium) nickel complexes, synthesized and studied by our collaborators, displayed remarkable efficiency in cleaving the C-C bond of biphenylene. One key aspect of this collaboration was the emphasis on dynamic effects, which were proven to be essential in accurately capturing the behavior of these systems. Ultimately, the insights gained on the placement of the alkali metal and the aromatic character of the ligand helped explain the experimental observations.
The second study focused on graphene-based catalysts. With nickel, they successfully catalyze the reaction between alcohol and aniline to synthesize N-benzylaniline. In these systems, the structural and electronic configuration of the support profoundly influences reactivity, whereas the different 1st-row metals display only minimal impact on the energy. Through extensive computational exploration of these graphene-based species, this work suggests promising directions for customized catalyst design.
Date: September 5th, 2025 at Department of Chemistry, "Kjemibygningen".
Committees
Chair/leader of the defense
Professor Ute Krengel. Department of Chemistry, University of Oslo, Norway.
Members of the evaluation committee
Professor Gregori Ujaque. Autonomous University of Barcelona, Spain.
Professor Julia Contreras. Sorbonne University, France.
Professor Steven Wilson. University of Oslo, Norway
Members of the supervisors committee
Senior Researcher David Balcells, main supervisor. Department of Chemistry, University of Oslo, Norway.
Senior Researcher Ainara Nova, co-supervisor. Department of Chemistry, University of Oslo, Norway.
Professor Michele Cascella, co-supervisor. Department of Chemistry, University of Oslo, Norway.