High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F70883521%3A28610%2F16%3A43875258" target="_blank" >RIV/70883521:28610/16:43875258 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/16:00467194
Result on the web
<a href="http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b01575" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b01575</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.6b01575" target="_blank" >10.1021/acs.inorgchem.6b01575</a>

Result language
angličtina
Original language name
High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides
Original language description
The role of relativistic effects on 1H NMR chemical shifts of SnII and PbII hydrides is investigated by using fully relativistic DFT calculations. The stability of possible PbII hydride isomers is studied together with their 1H NMR chemical shifts, which are predicted in the high-frequency region, up to 90 ppm. These 1H signals are dictated by sizable relativistic contributions due to spin-orbit coupling at the heavy atom and can be as large as 80 ppm for a hydrogen atom bound to PbII. Such high-frequency 1H NMR chemical shifts of PbII hydride resonances cannot be detected in the 1H NMR spectra with standard experimental setup. Extended 1H NMR spectral ranges are thus suggested for studies of PbII compounds. Modulation of spin-orbit relativistic contribution to 1H NMR chemical shift is found to be important also in the experimentally known SnII hydrides. Because the 1H NMR chemical shifts were found to be rather sensitive to the changes in the coordination sphere of the central metal in both SnII and PbII hydrides, their application for structural investigation is suggested.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CA - Inorganic chemistry
OECD FORD branch
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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)

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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