Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes

Marek,  Radek

Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes

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Authors	MAREK Radek
Year of publication	2016
MU Faculty or unit	Central European Institute of Technology
Citation
Description	Temperature-dependent 1H and 13C NMR experiments are used to decompose the total experimental NMR chemical shifts to the orbital (temperature-independent) and paramagnetic (temperature-dependent) contributions using Curie plots (chemical shift as a function of 1/T). Relativistic DFT calculations are demonstrated to be a powerful tool for interpreting the paramagnetic 1H and 13C NMR spectra of potential ruthenium-based metallodrugs (derived from NAMI) in the frame of chemical-bonding concepts.
Related projects:	Struktura a vlastnosti paramagnetických komplexů ruthenia pro návrh nových protirakovinných léčiv