NMR Crystallography

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The term "NMR Crystallography" has only recently come intocommon usage, and even now causes raised eyebrows within some partsof the diffraction community. The power of solid-state NMR to givecrystallographic information has considerably increased since theCPMAS suite of techniques was introduced in 1976. In the firstyears of the 21st century, the ability of NMR to provideinformation to support and facilitate the analysis ofsingle-crystal and powder diffraction patterns has become widelyaccepted. Indeed, NMR can now be used to refine diffraction resultsand, in favorable cases, to solve crystal structures with minimal(or even no) diffraction data. The increasing ability to relatechemical shifts (including the tensor components) to thecrystallographic location of relevant atoms in the unit cell viacomputational methods has added significantly to the practice ofNMR crystallography. Diffraction experts will increasingly welcomeNMR as an allied technique in their structural analyses. Indeed, itmay be that in the future crystal structures will be determined bysimultaneously fitting diffraction patterns and NMR spectra.
This Handbook is organised into six sections. The first containsan overview and some articles on fundamental NMR topics, followedby a section concentrating on chemical shifts, and one on couplinginteractions. The fourth section contains articles describing howNMR results relate to fundamental crystallography concepts and todiffraction methods. The fifth section concerns specific aspects ofstructure, such as hydrogen bonding. Finally, four articles in thesixth section give applications of NMR crystallography tostructural biology, organic & pharmaceutical chemistry,inorganic & materials chemistry, and geochemistry.
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