NMR Crystallography of Molecular Organics

Hodgkinson, Paul

doi:10.1016/j.pnmrs.2020.03.001

NMR Crystallography of Molecular Organics

Hodgkinson, Paul

Authors

Professor Paul Hodgkinson paul.hodgkinson@durham.ac.uk
Professor

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 carefully surveyed. NMR crystallography is seen to be a rapidly maturing subject area that is increasingly appreciated by the wider crystallographic community.

Citation

Hodgkinson, P. (2020). NMR Crystallography of Molecular Organics. Progress in Nuclear Magnetic Resonance Spectroscopy, 118-119, 10-53. https://doi.org/10.1016/j.pnmrs.2020.03.001

Journal Article Type	Article
Acceptance Date	Mar 13, 2020
Online Publication Date	Mar 19, 2020
Publication Date	Jun 30, 2020
Deposit Date	Mar 20, 2020
Publicly Available Date	Sep 19, 2021
Journal	Progress in Nuclear Magnetic Resonance Spectroscopy
Print ISSN	0079-6565
Publisher	Elsevier
Peer Reviewed	Peer Reviewed
Volume	118-119
Pages	10-53
DOI	https://doi.org/10.1016/j.pnmrs.2020.03.001

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Publisher Licence URL
http://creativecommons.org/licenses/by-nc-nd/4.0/

Copyright Statement
© 2020 This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/