Our research: Development of Nuclear Magnetic Resonance for Paramagnetic Systems
Radek Marek's (@LabMarek) research group at the Department of Chemistry, CEITEC, and NCBR has long been involved in developing theoretical concepts of paramagnetic and relativistic effects on the parameters of nuclear magnetic resonance (NMR) spectroscopy. In this review article, they summarize their fundamental findings achieved over the last eight years in the broader context of magnetic resonance and theoretical chemistry.
The interaction between magnetic atomic nuclei and unpaired electrons in open-shell systems is defined as a hyperfine interaction and is the origin of the hyperfine shift in NMR spectra. The three physical mechanisms that shape the total hyperfine interaction can be interpreted in terms of chemical bonding and the spatial arrangement of molecules. The published work introduces the broad chemical community to the basics of individual physical mechanisms and their relationship to the chemical and supramolecular structure of systems containing atoms of transition‒metal elements. The work was supported by the Czech Science Foundation (No. 21-06991S, RELMAG 2021-2023).
Novotny J., Komorovsky S., Marek R.: Paramagnetic Effects in NMR Spectroscopy of Transition-Metal Complexes: Principles and Chemical Concepts. Acc. Chem. Res. 2024, 57, in press. DOI: 10.1021/acs.accounts.3c00786.