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Issue 45, 2016
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Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

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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.

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

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Publication details

The article was received on 24 Mar 2016, accepted on 21 Apr 2016 and first published on 21 Apr 2016


Article type: Feature Article
DOI: 10.1039/C6CC02542K
Citation: Chem. Commun., 2016,52, 7186-7204
  • Open access: Creative Commons BY license
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    Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

    S. E. Ashbrook and D. McKay, Chem. Commun., 2016, 52, 7186
    DOI: 10.1039/C6CC02542K

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