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Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

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Ashbrook_2016_ChemComm_Combining_CCBY.pdf (2.573Mb)
Date
07/06/2016
Author
Ashbrook, Sharon Elizabeth
McKay, David
Keywords
QD Chemistry
NDAS
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Abstract
Recent advances in the application of first-principles calculations of NMR parameters to periodic systems have resulted in widespread interest in their use to support experimental measurement. Such calculations often play an important role in the emerging field of “NMR crystallography”, where NMR spectroscopy is combined with techniques such as diffraction, to aid structure determination. Here, we discuss the current state-of-the-art for combining experiment and calculation in NMR spectroscopy, considering the basic theory behind the computational approaches and their practical application. We consider the issues associated with geometry optimisation and how the effects of temperature may be included in the calculation. The automated prediction of structural candidates and the treatment of disordered and dynamic solids are discussed. Finally, we consider the areas where further development is needed in this field and its potential future impact.
Citation
Ashbrook , S E & McKay , D 2016 , ' Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography ' , Chemical Communications , vol. 52 , no. 45 , pp. 7186-7204 . https://doi.org/10.1039/C6CC02542K
Publication
Chemical Communications
Status
Peer reviewed
DOI
https://doi.org/10.1039/C6CC02542K
ISSN
1359-7345
Type
Journal article
Rights
Copyright 2016 the Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
Description
The authors would like to thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”) and SEA would like to thank the Royal Society and the Wolfson Foundation for a merit award, and the RSC for the award of the 2015 Corday Morgan Prize.
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  • University of St Andrews Research
URI
http://hdl.handle.net/10023/8890

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