Synopsis
NMR has been applied to crystallography since 1948, but the term “NMR crystallography” has only recently come into common usage, and even now causes raised eyebrows within some areas of the diffraction community. The power of solid-state NMR to give crystallographic information has considerably increased since the CPMAS suite of techniques was introduced in 1976. In the first years of the 21st century, the ability of NMR to provide information to support and facilitate the analysis of single-crystal and powder diffraction patterns has become widely accepted. Indeed, NMR can now be used to refine diffraction data. The increasing ability to relate chemical shifts (including the tensor components) to the crystallographic location of relevant atoms in the unit cell via computational methods has added significantly to the practice of NMR crystallography. Diffraction experts will increasingly welcome NMR as an allied technique in their structural analyses. Indeed, it may be that in the future crystal structures will be determined by simultaneously fitting diffraction patterns and NMR spectra.
The handbook is organized into six parts. The first contains an overview and some chapters on fundamental NMR topics. Next comes a part concentrating on chemical shifts, followed by one on coupling interactions. Part D contains chapters describing how NMR results relate to fundamental crystallography concepts and to diffraction methods. The fifth part concerns specific of structure, such as hydrogen bonding, and also has chapters on questions of molecular-level mobility ad phase transitions. Finally, the four chapters in the last part give applications of NMR crystallography to structural biology, organic and pharmaceutical chemistry, inorganic and materials chemistry, and geochemistry.