Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts:
Concepts and Trends Across the Periodic Table

J 2020

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

VÍCHA, Jan; Jan NOVOTNÝ; Stanislav KOMOROVSKY; Michal STRAKA; Martin KAUPP et al.

Základní údaje

Originální název

Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

Autoři

VÍCHA, Jan; Jan NOVOTNÝ; Stanislav KOMOROVSKY; Michal STRAKA; Martin KAUPP a Radek MAREK

Vydání

Chemical Reviews, American Chemical Society, 2020, 0009-2665

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1021/acs.chemrev.9b00785

Impakt faktor

Impact factor: 60.622

Kód RIV

RIV/00216224:14740/20:00114188

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1021/acs.chemrev.9b00785

UT WoS

000562192900001

EID Scopus

2-s2.0-85087425823

Klíčová slova anglicky

NMR;magnetic resonance;spectroscopy;DFT;theoretical calculation;chemical shift;relativistic effects; spin-orbit coupling

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 8. 3. 2021 20:22, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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.

Návaznosti

GA18-05421S, projekt VaV

Název: Rozvoj paramagnetické NMR spektroskopie pro supramolekulární systémy (Akronym: SUPRAMAG)

Investor: Grantová agentura ČR, Rozvoj paramagnetické NMR spektroskopie pro supramolekulární systémy

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

MUNI/E/1335/2019, interní kód MU

Název: Relativistic Effects in NMR Spectroscopy (Akronym: RELIEF)

Investor: Masarykova univerzita, Relativistic Effects in NMR Spectroscopy, Podpora zvýšení kvality vynikajících výsledků

Přiložené soubory

CR20_120_7065_acs.chemrev.9b00785.pdf

Požádat o autorskou verzi souboru

Citovat

VÍCHA, Jan; Jan NOVOTNÝ; Stanislav KOMOROVSKY; Michal STRAKA; Martin KAUPP a Radek MAREK. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. Chemical Reviews. American Chemical Society, 2020, roč. 120, č. 15, s. 7065-7103. ISSN 0009-2665. Dostupné z: https://doi.org/10.1021/acs.chemrev.9b00785.

@article{1663197,
   author = {Vícha, Jan and Novotný, Jan and Komorovsky, Stanislav and Straka, Michal and Kaupp, Martin and Marek, Radek},
   article_number = {15},
   doi = {https://doi.org/10.1021/acs.chemrev.9b00785},
   keywords = {NMR;magnetic resonance;spectroscopy;DFT;theoretical calculation;chemical shift;relativistic effects; spin-orbit coupling},
   language = {eng},
   issn = {0009-2665},
   journal = {Chemical Reviews},
   title = {Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table},
   url = {https://dx.doi.org/10.1021/acs.chemrev.9b00785},
   volume = {120},
   year = {2020}
}

TY  - JOUR
ID  - 1663197
AU  - Vícha, Jan - Novotný, Jan - Komorovsky, Stanislav - Straka, Michal - Kaupp, Martin - Marek, Radek
PY  - 2020
TI  - Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
JF  - Chemical Reviews
VL  - 120
IS  - 15
SP  - 7065-7103
EP  - 7065-7103
PB  - American Chemical Society
SN  - 00092665
KW  - NMR;magnetic resonance;spectroscopy;DFT;theoretical calculation;chemical shift;relativistic effects
KW  - spin-orbit coupling
UR  - https://dx.doi.org/10.1021/acs.chemrev.9b00785
L2  - https://dx.doi.org/10.1021/acs.chemrev.9b00785
N2  - 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.
ER  -

VÍCHA, Jan; Jan NOVOTNÝ; Stanislav KOMOROVSKY; Michal STRAKA; Martin KAUPP a Radek MAREK. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. \textit{Chemical Reviews}. American Chemical Society, 2020, roč.~120, č.~15, s.~7065-7103. ISSN~0009-2665. Dostupné z: https://doi.org/10.1021/acs.chemrev.9b00785.

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