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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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SYSNO ASEP 0467194 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title High-Frequency H-1 NMR Chemical Shifts of Sn-II and Pb-II Hydrides Induced by Relativistic Effects: Quest for Pb-II Hydrides Author(s) Vícha, J. (CZ)
Marek, R. (CZ)
Straka, Michal (UOCHB-X) RID, ORCIDSource Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 55, č. 20 (2016), s. 10302-10309Number of pages 8 s. Language eng - English Country US - United States Keywords hydrides of TlI and PbII ; high-frequency 1H chemical shifts ; relativistic effects Subject RIV CF - Physical ; Theoretical Chemistry Institutional support UOCHB-X - RVO:61388963 UT WOS 000385785700044 EID SCOPUS 84991786872 DOI 10.1021/acs.inorgchem.6b01575 Annotation The role of relativistic effects on H-1 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 H-1 NMR chemical shifts, which are predicted in the high-frequency region, up to 90 ppm. These H-1 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 H-1 NMR chemical shifts of Pb-II hydride resonances cannot be detected in the H-1 NMR spectra with standard experimental setup. Extended NMR spectral ranges are thus suggested for studies of Pb-II compounds. Modulation of spin orbit relativistic contribution to H-1 NMR chemical shift is found to be important also in the experimentally known Sn-II hydrides. Because the H-1 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2017
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