VÍCHA, Jan, Jan NOVOTNÝ, Stanislav KOMOROVSKY, Michal STRAKA, Martin KAUPP and Radek MAREK. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews. American Chemical Society, 2020, vol. 120, No 15, p. 7065-7103. ISSN 0009-2665. doi:10.1021/acs.chemrev.9b00785.
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Basic information
Original name Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Authors VÍCHA, Jan (203 Czech Republic), Jan NOVOTNÝ (203 Czech Republic, belonging to the institution), Stanislav KOMOROVSKY (703 Slovakia), Michal STRAKA (203 Czech Republic), Martin KAUPP (276 Germany) and Radek MAREK (203 Czech Republic, guarantor, belonging to the institution).
Edition Chemical Reviews, American Chemical Society, 2020, 0009-2665.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10403 Physical chemistry
Country of publisher United States of America
Confidentiality degree is not subject to a state or trade secret
WWW DOI: 10.1021/acs.chemrev.9b00785
Impact factor Impact factor: 60.622
RIV identification code RIV/00216224:14740/20:00114188
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.1021/acs.chemrev.9b00785
UT WoS 000562192900001
Keywords in English NMR;magnetic resonance;spectroscopy;DFT;theoretical calculation;chemical shift;relativistic effects; spin-orbit coupling
Tags rivok
Tags International impact, Reviewed
Changed by Changed by: Mgr. Pavla Foltynová, Ph.D., učo 106624. Changed: 8. 3. 2021 20:22.
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.
GA18-05421S, research and development projectName: Rozvoj paramagnetické NMR spektroskopie pro supramolekulární systémy (Acronym: SUPRAMAG)
Investor: Czech Science Foundation
LQ1601, research and development projectName: CEITEC 2020 (Acronym: CEITEC2020)
Investor: Ministry of Education, Youth and Sports of the CR
MUNI/E/1335/2019, interní kód MUName: Relativistic Effects in NMR Spectroscopy (Acronym: RELIEF)
Investor: Masaryk University
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