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NMR Crystallography

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Since the earliest days of NMR, it has been recognized that the technique can provide information on matters concerning the disposition of atoms in the unit cells of crystals. Thus, the distance between protons in the water molecules of gypsum, CaS04 . 2H2O, was determined by Pake and reported as 1.58 A in 1948. However, the term NMR crystallography has only recently come into common usage, and even now causes raised eyebrows within some parts of the diffraction community. On the other hand, 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 21 st 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. Of course, NMR will never replace diffraction techniques in the determination of atomic positions in crystal structures, but diffraction experts will increasingly welcome NMR as an ally in their structural analyses. Indeed, it may be that in future crystal structures will be determined by simultaneously fitting diffraction patterns and NMR spectra.

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Detail Information

Series Title

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Call Number

548 HAR n

Publisher

New Jersey : JOHN WILEY AND SONS., 2009

Collation

xii. 504 p.: illus.; 25 Cm

Language

ISBN/ISSN

978-0-470-69961-4

Classification

548

Content Type

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Media Type

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Edition

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Subject(s)

CRYSTALLOGRAPHY

Specific Detail Info

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Statement of Responsibility

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