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Main Title: Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table
Author(s): Vı́cha, Jan
NovotnýJan, Jan
Komorovsky, Stanislav
Straka, Michal
Kaupp, Martin
Marek, Radek
Type: Article
URI: https://depositonce.tu-berlin.de/handle/11303/16008
http://dx.doi.org/10.14279/depositonce-14782
License: https://pubs.acs.org/page/policy/authorchoice_termsofuse.html
Abstract: 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.
Subject(s): magnetic properties
energy
quantum mechanics
mathematical methods
electron correlation
Issue Date: 23-Jun-2020
Date Available: 27-Dec-2021
Language Code: en
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: DFG, 390540038, EXC 2008: Unifying Systems in Catalysis "UniSysCat"
DFG, 387284271, SFB 1349: Fluorspezifische Wechselwirkungen: Grundlagen und Anwendungen
Journal Title: Chemical Reviews
Publisher: American Chemical Society (ACS)
Volume: 120
Issue: 15
Publisher DOI: 10.1021/acs.chemrev.9b00785
Page Start: 7065
Page End: 7103
EISSN: 1520-6890
ISSN: 0009-2665
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Chemie » FG Theoretische Chemie - Quantenchemie
Verbundforschung » Exzellenzcluster (EXC) » UniSysCat
Appears in Collections:Technische Universität Berlin » Publications

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