Relativistic DFT calculation of NMR chemical shifts for interpreting experimental NMR data

Warning

This publication doesn't include Institute of Computer Science. It includes Central European Institute of Technology. Official publication website can be found on muni.cz.

Authors	MAREK Radek
Year of publication	2016
Type	Requested lectures
MU Faculty or unit	Central European Institute of Technology
Citation
Description	In this contribution, the relativistic DFT calculations are demonstrated to be a powerful tool for interpreting the spin -orbit corrections to 13C and 15N NMR chemical shifts in iridium, platinum, and gold complexes. Interpretations of the paramagnetic 1H and 13C NMR spectra of potential ruthenium-based metallodrugs are demonstrated in the frame of chemical-bond concepts.
Related projects:	Struktura a vlastnosti paramagnetických komplexů ruthenia pro návrh nových protirakovinných léčiv