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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/16:00467194

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

55

Číslo periodika v rámci svazku

20

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

10302-10309

Kód UT WoS článku

000385785700044

EID výsledku v databázi Scopus

2-s2.0-84991786872