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.

Basic information

Original name

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

Authors

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

Edition

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

Other information

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

References:

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

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

UT WoS

000562192900001

EID Scopus

2-s2.0-85087425823

Keywords in English

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

Abstract

In the original language

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.

Links

GA18-05421S, research and development project

Name: Rozvoj paramagnetické NMR spektroskopie pro supramolekulární systémy (Acronym: SUPRAMAG)

Investor: Czech Science Foundation

LQ1601, research and development project

Name: CEITEC 2020 (Acronym: CEITEC2020)

Investor: Ministry of Education, Youth and Sports of the CR

MUNI/E/1335/2019, interní kód MU

Name: Relativistic Effects in NMR Spectroscopy (Acronym: RELIEF)

Investor: Masaryk University, Promoting quality excellence

Files attached

CR20_120_7065_acs.chemrev.9b00785.pdf

Request the author's version of the file

Cite

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. Available from: 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 and Radek MAREK. Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table. \textit{Chemical Reviews}. American Chemical Society, 2020, vol.~120, No~15, p.~7065-7103. ISSN~0009-2665. Available from: https://doi.org/10.1021/acs.chemrev.9b00785.

Přehled o publikaci