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.
Original languageEnglish
Pages (from-to)7186-7204
JournalChemical Communications
Volume52
Issue number45
Early online date21 Apr 2016
DOIs
Publication statusPublished - 7 Jun 2016

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