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@proceedings{1486557,
author = {Jeremias, Lukáš and Novotný, Jan and Repisky, Michal and Komorovsky, Stanislav and Marek, Radek},
booktitle = {XIth Workshop on Modern Methods in Quantum Chemistry},
keywords = {pNMR; rutenium(III); DFT},
language = {eng},
title = {Hyperfine effects on the 13C NMR chemical shifts in Ru(III) compounds},
year = {2018}
}
TY - CONF
ID - 1486557
AU - Jeremias, Lukáš - Novotný, Jan - Repisky, Michal - Komorovsky, Stanislav - Marek, Radek
PY - 2018
TI - Hyperfine effects on the 13C NMR chemical shifts in Ru(III) compounds
KW - pNMR
KW - rutenium(III)
KW - DFT
N2 - A series of Ru(III) complexes with 2-substituted beta-diketones was synthesized and analyzed using 1H and 13C NMR spectroscopy. The NMR spectra recorded at several temperatures were used to construct Curie plots and estimate the temperature-independent (orbital) and temperature-dependent (hyperfine) contributions to the NMR shift. Relativistic DFT calculations of electron paramagnetic resonance and NMR parameters were performed to interpret the experimental observations. The effects of individual factors such as basis set, density functional, exact-exchange admixture, and relativity were analyzed and discussed.
ER -
JEREMIAS, Lukáš, Jan NOVOTNÝ, Michal REPISKY, Stanislav KOMOROVSKY a Radek MAREK. Hyperfine effects on the 13C NMR chemical shifts in Ru(III) compounds. In \textit{XIth Workshop on Modern Methods in Quantum Chemistry}. 2018.
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