Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography
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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.
Ashbrook , S E M & 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 . DOI: 10.1039/C6CC02542K
Copyright 2016 the Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (http://creativecommons.org/licenses/by/3.0/).
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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