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

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Publikace nespadá pod Ekonomicko-správní fakultu, ale pod Středoevropský technologický institut. Oficiální stránka publikace je na webu muni.cz.
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VÍCHA Jan MAREK Radek STRAKA Michal

Rok publikování 2016
Druh Článek v odborném periodiku
Časopis / Zdroj Inorganic Chemistry
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
www DOI: 10.1021/acs.inorgchem.6b01575
Doi http://dx.doi.org/10.1021/acs.inorgchem.6b01575
Obor Anorganická chemie
Klíčová slova NMR chemical shift; spin-orbit coupling; relativistic DFT; hydride; lead; tin
Přiložené soubory
Popis The role of relativistic effects on 1H NMR chemical shifts of Sn(II) and Pb(II) hydrides is investigated by using fully relativistic DFT calculations. The stability of possible Pb(II) 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 Pb(II). Such high-frequency 1H NMR chemical shifts of Pb(II) 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 Pb(II) compounds. Modulation of spin-orbit relativistic contribution to 1H NMR chemical shift is found to be important also in the experimentally known Sn(II) 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 Sn(II) and Pb(II) hydrides, their application for structural investigation is suggested.
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