28. May 2018

Congratulations to Radek Marek’s lab team, CEITEC MU! They received the Petr Semera Award 2018 for the best scientific publication in the field of Nuclear Magnetic Resonance (NMR) spectroscopy. The official representatives of Jan Marek Marci Spectroscopy Community handed the award to Radek Marek, the corresponding author and the head of the group, at the 33rd Central European NMR Conference.

The paper by J. Novotný, M. Sojka, S. Komorovsky, M. Nečas, R. Marek: Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations, Journal of the American Chemical Society, 2016, 138, 8432 describes development of methodology for analyzing the magnetic resonance spectra of paramagnetic systems with open-shell electronic structure including potential anticancer ruthenium metallodrugs and their complexes with macrocyclic carriers which are investigated by prof. Marek’s research group.

Hyperfine interactions in the paramagnetic systems manifest mutual through-bond or through-space effects of the nuclear and electron spin, which provide very important information about the molecular and supramolecular structure. However, these interactions cause unusual frequencies of atomic nuclei and signal broadening resulting from the relaxation phenomena, which greatly complicate the interpretation of nuclear magnetic resonance spectra. Awarded paper demonstrates an application of the theoretical quantum chemistry methods to interpret the experimental observations. Published methodology will contribute to the development of novel paramagnetic systems ranging from anticancer metallodrugs and contrast agents for MR imaging to development of molecular magnets and memory devices.