NMR Crystallography of Molecular Organics

Hodgkinson, Paul

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
• Electronic ISSN: 1873-3301
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 118-119
• Pages: 10-53
• DOI: https://doi.org/10.1016/j.pnmrs.2020.03.001
• Public URL: https://durham-repository.worktribe.com/output/1274356