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Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table

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dc.title Relativistic heavy-neighbor-atom effects on NMR shifts: Concepts and trends across the periodic table en
dc.contributor.author Vícha, Jan
dc.contributor.author Novotný, Jan
dc.contributor.author Komorovský, Stanislav
dc.contributor.author Straka, Michal
dc.contributor.author Kaupp, Martin
dc.contributor.author Marek, Radek
dc.relation.ispartof Chemical Reviews
dc.identifier.issn 0009-2665 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2020
utb.relation.volume 120
utb.relation.issue 15
dc.citation.spage 7065
dc.citation.epage 7103
dc.type review
dc.language.iso en
dc.publisher American Chemical Society
dc.identifier.doi 10.1021/acs.chemrev.9b00785
dc.relation.uri https://pubs.acs.org/doi/10.1021/acs.chemrev.9b00785
dc.description.abstract Chemical shifts present crucial information about an NMR spectrum. They show the influence of the chemical environment on the nuclei being probed. Relativistic effects caused by the presence of an atom of a heavy element in a compound can appreciably, even drastically, alter the NMR shifts of the nearby nuclei. A fundamental understanding of such relativistic effects on NMR shifts is important in many branches of chemical and physical science. This review provides a comprehensive overview of the tools, concepts, and periodic trends pertaining to the shielding effects by a neighboring heavy atom in diamagnetic systems, with particular emphasis on the "spin-orbit heavy-atom effect on the light-atom"NMR shift (SO-HALA effect). The analyses and tools described in this review provide guidelines to help NMR spectroscopists and computational chemists estimate the ranges of the NMR shifts for an unknown compound, identify intermediates in catalytic and other processes, analyze conformational aspects and intermolecular interactions, and predict trends in series of compounds throughout the Periodic Table. The present review provides a current snapshot of this important subfield of NMR spectroscopy and a basis and framework for including future findings in the field. © 2020 American Chemical Society. en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1009815
utb.identifier.obdid 43881890
utb.identifier.scopus 2-s2.0-85087425823
utb.identifier.wok 000562192900001
utb.identifier.pubmed 32574047
utb.identifier.coden CHREA
utb.source j-scopus
dc.date.accessioned 2020-07-29T07:30:40Z
dc.date.available 2020-07-29T07:30:40Z
dc.description.sponsorship Czech Science FoundationGrant Agency of the Czech Republic [18-05421S]; Ministry of Education, Youth, and Sports of the Czech RepublicMinistry of Education, Youth & Sports - Czech Republic [LQ1601, LO1504, LTAUSA19148]; Grant Agency of the Masaryk University [MUNI/E/1335/2019]; Slovak Grant Agency VEGAVedecka grantova agentura MSVVaS SR a SAV (VEGA) [2/0116/17, APVV-15-0726]; Slovak Grant Agency APVVSlovak Research and Development Agency [2/0116/17, APVV-15-0726]; Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence StrategyGerman Research Foundation (DFG) [EXC 2008/1-390540038]; DFG collaborative research centerGerman Research Foundation (DFG) [CRC1349, 387284271]; CESNET [LM2015042]; CERIT Scientific Cloud [LM2015085]; IT4Innovations National Supercomputing Center [LM2015070]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Vícha, Jan
utb.fulltext.affiliation Jan Vícha, Jan Novotný, Stanislav Komorovsky, Michal Straka *, Martin Kaupp *, Radek Marek * Centre of Polymer Systems, Tomas Bata University in Zlín, CZ-76001 Zl ́ ın, Czechia; ́ orcid.org/0000-0003-3698-8236 CEITEC - Central European Institute of Technology, Masaryk University, CZ-62500 Brno, Czechia; orcid.org/0000-0002-1203-9549 Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84536 Bratislava, Slovakia; orcid.org/0000-0002-5317-7200 * Corresponding Authors: Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, CZ-16610 Prague, Czechia; orcid.org/0000-0002-7857-4990; Email: straka@uochb.cas.cz Institute of Chemistry, Technische Universität Berlin, D-10623 Berlin, Germany; orcid.org/0000-0003-1582-2819; Email: martin.kaupp@tu-berlin.de CEITEC - Central European Institute of Technology and Department of Chemistry, Faculty of Science, Masaryk University, CZ-62500 Brno, Czechia; orcid.org/0000-0002-3668-3523; Email: radek.marek@ceitec.muni.cz
utb.fulltext.dates Received: December 6, 2019
utb.fulltext.sponsorship This work has received support from the Czech Science Foundation (Grant No. 18-05421S); the Ministry of Education, Youth, and Sports of the Czech Republic (Grant Nos. LQ1601, LO1504, and LTAUSA19148); the Grant Agency of the Masaryk University (Grant No. MUNI/E/1335/2019); and the Slovak Grant Agencies VEGA and APVV (Contract Nos. 2/0116/17 and APVV-15-0726). Work in Berlin has benefitted from funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy, EXC 2008/1-390540038, and by the DFG collaborative research center CRC1349 (“Fluoro-specific interactions”, Project 387284271). Computational resources were provided by the CESNET (Grant No. LM2015042), the CERIT Scientific Cloud (Grant No. LM2015085), and the IT4Innovations National Supercomputing Center (Grant No. LM2015070).
utb.wos.affiliation [Straka, Michal] Czech Acad Sci, Inst Organ Chem & Biochem, CZ-16610 Prague, Czech Republic; [Kaupp, Martin] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany; [Novotny, Jan; Marek, Radek] Masaryk Univ, Fac Sci, CEITEC Cent European Inst Technol, CZ-62500 Brno, Czech Republic; [Marek, Radek] Masaryk Univ, Fac Sci, Dept Chem, CZ-62500 Brno, Czech Republic; [Vicha, Jan] Tomas Bata Univ Zlin, Ctr Polymer Syst, CZ-76001 Zlin, Czech Republic; [Komorovsky, Stanislav] Slovak Acad Sci, Inst Inorgan Chem, SK-84536 Bratislava, Slovakia
utb.scopus.affiliation Centre of Polymer Systems, Tomas Bata University in Zlĺn, tř. Tomáše Bati 5678, Zlĺn, CZ-76001, Czech Republic; CEITEC-Central European Institute of Technology, Masaryk University, Kamenice 5, Brno, CZ-62500, Czech Republic; Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, Bratislava, SK-84536, Slovakia; Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám. 2, Prague, CZ-16610, Czech Republic; Institute of Chemistry, Technische Universität Berlin, Strasse des 17. Juni 135, Berlin, D-10623, Germany; Department of Chemistry, Faculty of Science, Masaryk University, Kamenice 5, Brno, CZ-62500, Czech Republic
utb.fulltext.projects 18-05421S
utb.fulltext.projects LQ1601
utb.fulltext.projects LO1504
utb.fulltext.projects LTAUSA19148
utb.fulltext.projects MUNI/E/1335/2019
utb.fulltext.projects 2/0116/17
utb.fulltext.projects APVV-15-0726
utb.fulltext.projects EXC 2008/1-390540038
utb.fulltext.projects CRC1349
utb.fulltext.projects 387284271
utb.fulltext.projects LM2015042
utb.fulltext.projects LM2015085
utb.fulltext.projects LM2015070
utb.fulltext.ou Centre of Polymer Systems
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