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@article{1663197,
author = {Vícha, Jan and Novotný, Jan and Komorovsky, Stanislav and Straka, Michal and Kaupp, Martin and Marek, Radek},
article_number = {15},
doi = {http://dx.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://dx.doi.org/10.1021/acs.chemrev.9b00785.
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