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

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Authors	MAREK Radek
Year of publication	2016
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