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High-Frequency 1H NMR Chemical Shifts of SnII and PbII Hydrides Induced by Relativistic Effects: Quest for PbII Hydrides

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dc.title High-Frequency 1H NMR Chemical Shifts of SnII and PbII Hydrides Induced by Relativistic Effects: Quest for PbII Hydrides en
dc.contributor.author Vícha, Jan
dc.contributor.author Marek, Radek
dc.contributor.author Straka, Michal
dc.relation.ispartof Inorganic Chemistry
dc.identifier.issn 0020-1669 OCLC, Ulrich, Sherpa/RoMEO, JCR
dc.date.issued 2016
utb.relation.volume 55
utb.relation.issue 20
dc.citation.spage 10302
dc.citation.epage 10309
dc.type article
dc.language.iso en
dc.publisher American Chemical Society
dc.identifier.doi 10.1021/acs.inorgchem.6b01575
dc.relation.uri http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b01575
dc.description.abstract 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. © 2016 American Chemical Society. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1006812
utb.identifier.obdid 43875993
utb.identifier.scopus 2-s2.0-84991786872
utb.identifier.wok 000385785700044
utb.identifier.coden INOCA
utb.source j-scopus
dc.date.accessioned 2017-02-28T15:11:29Z
dc.date.available 2017-02-28T15:11:29Z
dc.description.sponsorship Ministry of Education, Youth and Sports of the Czech Republic, Program NPU I [LO1504]; Czech Science Foundation [16-05961S, 15-09381S]; Czech Academy of Sciences [RVO-61388963]; CESNET [LM2015042]; CERIT Scientific Cloud, project, under the programme "Projects of Large Research, Development, and Innovations Infrastructures" [LM2015085]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Vícha, Jan
utb.fulltext.affiliation Jan Vícha,* ,† Radek Marek, ‡ and Michal Straka* ,§ † Center of Polymer Systems, University Institute, Tomas Bata University in Zlín, Tř ída T. Bati 5678, CZ-76001 Zlín, Czech Republic ‡ CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5/A4, CZ-62500 Brno, Czech Republic § Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo ná m. 2, CZ-16610 Prague, Czech Republic Corresponding Authors *E-mail: jvicha@cps.utb.cz. *E-mail: straka@uochb.cas.cz.
utb.fulltext.dates Received: July 1, 2016 Published: September 28, 2016
utb.fulltext.sponsorship We acknowledge Stanislav Komorovsky and Michal Repisky (UiT−The Arctic University of Norway) for providing the latest version of the ReSpect code and technical support with the 4c-DKS calculations. This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic, Program NPU I (LO1504 to J.V.) and the Czech Science Foundation (grants 16-05961S to J.V. and 15-09381S to R.M.). Institutional support to MS was provided by the Czech Academy of Sciences, project RVO-61388963. Computational resources were provided by the CESNET, project LM2015042, and the CERIT Scientific Cloud, project LM2015085, provided under the programme “Projects of Large Research, Development, and Innovations Infrastructures”.
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