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@misc{1355800, author = {Marek, Radek}, keywords = {NMR; paramagnetic; relativistic DFT; ruthenium;}, language = {eng}, title = {Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes}, url = {http://www.icho.edu.pl/SympNMR2016/}, year = {2016} }
TY - SLIDE ID - 1355800 AU - Marek, Radek PY - 2016 TI - Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes KW - NMR KW - paramagnetic KW - relativistic DFT KW - ruthenium; UR - http://www.icho.edu.pl/SympNMR2016/ L2 - http://www.icho.edu.pl/SympNMR2016/ N2 - 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. ER -
MAREK, Radek. \textit{Can we interpret NMR spectra of paramagnetic systems? Some hints for Ru(III) complexes}. 2016.
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