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

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Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table.
Chemical Reviews ( IF 51.4 ) Pub Date : 2020-06-23 , DOI: 10.1021/acs.chemrev.9b00785
Jan Vı Cha ₁ , Jan Novotný ₂ , Stanislav Komorovsky ₃ , Michal Straka ₄ , Martin Kaupp ₅ , Radek Marek _{2,

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Affiliation

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.

中文翻译：

相对论重核原子对NMR位移的影响：元素周期表中的概念和趋势。

化学位移提供了有关NMR光谱的关键信息。它们显示了化学环境对被探测原子核的影响。由化合物中重元素原子的存在引起的相对论效应可以明显地甚至剧烈地改变附近原子核的NMR位移。在化学和物理科学的许多分支中，对这种相对论效应对NMR位移的基本了解很重要。这篇综述全面概述了与抗磁系统中相邻重原子的屏蔽效应有关的工具，概念和周期性趋势，尤其着重于“自旋轨道重原子对轻原子的影响” NMR位移（SO-HALA效应）。本综述中描述的分析和工具提供了指南，以帮助NMR光谱学家和计算化学家估计未知化合物的NMR位移范围，识别催化过程和其他过程中的中间体，分析构象方面和分子间的相互作用并预测一系列反应的趋势。周期表中的化合物。本综述提供了NMR光谱这一重要子领域的最新概况，以及包括该领域未来发现的基础和框架。

更新日期：2020-08-12

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