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分子有机晶体的核磁共振波谱学。

NMR crystallography of molecular organics.

机构信息

Department of Chemistry, Durham University, Stockton Road, Durham DH1 3LE, UK.

出版信息

Prog Nucl Magn Reson Spectrosc. 2020 Jun-Aug;118-119:10-53. doi: 10.1016/j.pnmrs.2020.03.001. Epub 2020 Mar 19.

Abstract

Developments of NMR methodology to characterise the structures of molecular organic structures are reviewed, concentrating on the previous decade of research in which density functional theory-based calculations of NMR parameters in periodic solids have become widespread. With a focus on demonstrating the new structural insights provided, it is shown how "NMR crystallography" has been used in a spectrum of applications from resolving ambiguities in diffraction-derived structures (such as hydrogen atom positioning) to deriving complete structures in the absence of diffraction data. As well as comprehensively reviewing applications, the different aspects of the experimental and computational techniques used in NMR crystallography are surveyed. NMR crystallography is seen to be a rapidly maturing subject area that is increasingly appreciated by the wider crystallographic community.

摘要

综述了用于描述分子有机结构的 NMR 方法学的发展,重点是前十年的研究,在此期间,基于密度泛函理论的周期性固体中 NMR 参数的计算已得到广泛应用。本文重点展示了“NMR 晶体学”在一系列应用中提供的新结构见解,从解决衍射衍生结构中的歧义(如氢原子定位)到在没有衍射数据的情况下推导出完整结构,展示了 NMR 晶体学的应用。除了全面综述应用外,还调查了 NMR 晶体学中使用的实验和计算技术的不同方面。NMR 晶体学是一个迅速成熟的学科领域,越来越受到更广泛的晶体学界的重视。

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