Hyperfine effects on the 13C NMR chemical shifts in Ru(III) compounds
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F18%3A00101565" target="_blank" >RIV/00216224:14740/18:00101565 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Hyperfine effects on the 13C NMR chemical shifts in Ru(III) compounds
Original language description
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.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů