Computational studies on heavy element systems: Fundamentals, bonding properties and emerging insights

This doctoral research uses computational chemistry to understand how heavy elements behave in unusual chemical environments. Heavy elements such as lanthanides, actinides, and heavy main-group elements, often show unexpected bonding, electronic structures, and magnetic properties because of their large atomic size and strong relativistic effects. Since many of these systems are difficult to study experimentally, this work relies on quantum-chemical computer models to explore how electrons are arranged and how atoms interact with surrounding ligands.

The first project focuses on lanthanide organometallic complexes and challenges the traditional idea that their bonding is purely ionic. Detailed calculations reveal significant covalent interactions involving metal d- and s-orbitals, which influence crystal-field effects and magnetic anisotropy. The second project studies a wide range of actinide cyclopentadienyl complexes across the periodic table. It identifies a clear transition in electronic structure between early and later actinides, helping explain trends in oxidation states, redox potentials, and chemical stability.

The third project explores heavy p-block elements in very simple coordination environments relevant to single-molecule magnets. By controlling ligand symmetry and crystal-field effects, the study shows how specific orbital arrangements and strong magnetic anisotropy can be preserved. Together, these three projects demonstrate how computational chemistry can reveal unifying principles behind bonding, magnetism, and reactivity in heavy-element systems, guiding the design of new functional materials with tailored electronic and magnetic properties.