NMR Crystallography (PDF)

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The term "NMR Crystallography" has only recently come into
common usage, and even now causes raised eyebrows within some parts
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 results
and, in favorable cases, to solve crystal structures with minimal
(or even no) 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.

This Handbook is organised into six sections. The first contains
an overview and some articles on fundamental NMR topics, followed
by a section concentrating on chemical shifts, and one on coupling
interactions. The fourth section contains articles describing how
NMR results relate to fundamental crystallography concepts and to
diffraction methods. The fifth section concerns specific aspects of
structure, such as hydrogen bonding. Finally, four articles in the
sixth section give applications of NMR crystallography to
structural biology, organic & pharmaceutical chemistry,
inorganic & materials chemistry, and geochemistry.

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