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Experimental and theoretical evidence of spin-orbit heavy atom on the light atom(1)H NMR chemical shifts induced through H...I(-)hydrogen bond

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dc.title Experimental and theoretical evidence of spin-orbit heavy atom on the light atom(1)H NMR chemical shifts induced through H...I(-)hydrogen bond en
dc.contributor.author Vícha, Jan
dc.contributor.author Švec, Petr
dc.contributor.author Růžičková, Zdeňka
dc.contributor.author Samsonov, Maksim A.
dc.contributor.author Bártová, Kateřina
dc.contributor.author Růžička, Aleš
dc.contributor.author Straka, Michal
dc.contributor.author Dračínský, Martin
dc.relation.ispartof Chemistry - A European Journal
dc.identifier.issn 0947-6539 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2020
dc.type article
dc.language.iso en
dc.publisher Wiley-VCH Verlag
dc.identifier.doi 10.1002/chem.202001532
dc.relation.uri https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202001532
dc.subject DFT calculations en
dc.subject hydrogen bonding en
dc.subject NMR spectroscopy en
dc.subject relativistic effects en
dc.subject spin-orbit coupling en
dc.description.abstract Spin-orbit (SO) heavy-atom on the light-atom (SO-HALA) effect is the largest relativistic effect caused by a heavy atom on its light-atom neighbors, leading, for example, to unexpected NMR chemical shifts of 1H, 13C, and 15N nuclei. In this study, a combined experimental and theoretical evidence for the SO-HALA effect transmitted through hydrogen bond is presented. Solid-state NMR data for a series of 4-dimethylaminopyridine salts containing I−, Br− and Cl− counter ions were obtained experimentally and by theoretical calculations. A comparison of the experimental chemical shifts with those calculated by a standard DFT methodology without the SO contribution to the chemical shifts revealed a remarkable error of the calculated proton chemical shift of a hydrogen atom that is in close contact with the iodide anion. The addition of the relativistic SO correction in the calculations significantly improves overall agreement with the experiment and confirms the propagation of the SO-HALA effect through hydrogen bonds. © 2020 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim en
utb.faculty University Institute
dc.identifier.uri http://hdl.handle.net/10563/1009761
utb.identifier.obdid 43881927
utb.identifier.scopus 2-s2.0-85086340508
utb.identifier.wok 000539657000001
utb.identifier.pubmed 32297684
utb.identifier.coden CEUJE
utb.source j-scopus
dc.date.accessioned 2020-06-24T08:32:16Z
dc.date.available 2020-06-24T08:32:16Z
dc.description.sponsorship Czech Science FoundationGrant Agency of the Czech Republic [20-01472S]; Ministry of Education, Youth and Sports of the Czech RepublicMinistry of Education, Youth & Sports - Czech Republic [LO1504, LTAUSA19148]; European Regional Development Fund-Project "International mobility of Researchers at the University of Pardubice" [CZ.02.2.69/0.0/0.0/16_027/0008008]
utb.ou Centre of Polymer Systems
utb.contributor.internalauthor Vícha, Jan
utb.fulltext.affiliation Jan Vícha a,b, Petr Švec c, Zdeňka Růžičková c, Maksim A. Samsonov c, Kateřina Bártová a, Aleš Růžička c, Michal Straka a*, Martin Dračínský a* a Dr. J. Vícha, K. Bártová, Dr. M. Straka, Dr. M. Dračínský Institute of Organic Chemistry and Biochemistry, AS CR Flemingovo nm. 2, Prague, 16610 (Czech Republic) E-mail: straka@uochb.cas.cz dracinsky@uochb.cas.cz b Dr. J. Vícha Centre of Polymer Systems Tomas Bata University in Zlín Tomáše Bati 5678, Zln, 760 01(Czech Republic) c Dr. P. Švec, Dr. Z. Růžičková, Dr. M. A. Samsonov, Prof. A. Růžička Department of General and Inorganic Chemistry University of Pardubice Studentsk 573, Pardubice, 53210 (Czech Republic)
utb.fulltext.dates received: March 30, 2020 Accepted online: April 16, 2020 Version of record online: && &&, 0000
utb.fulltext.sponsorship The work was supported by the Czech Science Foundation (grant no. 20-01472S) and by the Ministry of Education, Youth and Sports of the Czech Republic under the National Sustainability Program I (LO1504) and under the InterAction program (LTAUSA19148). The work of MAS was supported from European Regional Development Fund-Project “International mobility of Researchers at the University of Pardubice” (No. CZ.02.2.69/0.0/0.0/16_027/0008008).
utb.wos.affiliation [Vicha, Jan; Bartova, Katerina; Straka, Michal; Dracinsky, Martin] AS CR, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16610, Czech Republic; [Vicha, Jan] Tomas Bata Univ Zlin, Ctr Polymer Syst, Tomase Bati 5678, Zlin 760 01(, Czech Republic; [Svec, Petr; Ruzickova, Zdenka; Samsonov, Maksim A.; Ruzicka, Ales] Univ Pardubice, Dept Gen & Inorgan Chem, Studentska 573, Pardubice 53210, Czech Republic[Vicha, Jan; Bartova, Katerina; Straka, Michal; Dracinsky, Martin] AS CR, Inst Organ Chem & Biochem, Flemingovo Nam 2, Prague 16610, Czech Republic; [Vicha, Jan] Tomas Bata Univ Zlin, Ctr Polymer Syst, Tomase Bati 5678, Zlin 760 01(, Czech Republic; [Svec, Petr; Ruzickova, Zdenka; Samsonov, Maksim A.; Ruzicka, Ales] Univ Pardubice, Dept Gen & Inorgan Chem, Studentska 573, Pardubice 53210, Czech Republic
utb.scopus.affiliation Institute of Organic Chemistry and Biochemistry, AS CR, Flemingovo nám. 2, Prague, 16610, Czech Republic; Centre of Polymer Systems, Tomas Bata University in Zlín, Tomáše Bati 5678, Zlín, 760 01, Czech Republic; Department of General and Inorganic Chemistry, University of Pardubice, Studentská 573, Pardubice, 53210, Czech Republic
utb.fulltext.projects 20-01472S
utb.fulltext.projects LO1504
utb.fulltext.projects LTAUSA19148
utb.fulltext.projects CZ.02.2.69/0.0/0.0/16_027/0008008
utb.fulltext.faculty University Institute
utb.fulltext.ou Centre of Polymer Systems
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