Ph.D. topics

Computational studies of magnetic properties of f-element complexes with biologically inspired ligands

Adrian Näder

Prof. Dr. Thorsten Stumpf, Dr. Michael Patzschke (HZDR)

Chemistry of the f-elements

05/2023-04/2026

The work is part of the joint project “FENABIUM II”. Within this framework, 4f- and 5f-element complexes with different, biologically inspired ligands (various amidinates, pyroPhen, isoindolin-1-one, ...) are to be investigated with regard to complex electronic and magnetic properties using quantum-chemical, computer-aided methods. While the exploration of electronic aspects in the form of various bonding analyses is a fundamental part of the work, the focus is primarily on the magnetic anisotropy of paramagnetic representatives of the investigated compounds. With the aim of improving the understanding and predictability of the extremely important methodology of NMR spectroscopy for paramagnetic species, the individual components of the additional chemical shift of the pseudo-contact shift (PCS) and Fermi contact shifts (FCS) are to be reconstructed ab initio and compared with experiments. Since the investigated lanthanides and actinides are particularly heavy elements, the inclusion of relativistic effects is necessary at the same time. In combination with the consideration of the multi-deterministic character of the challenging systems, efforts are made to find a good compromise between economy and accuracy of the applied relativistic methodology.