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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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Contributors.

Series Preface.

Volume Preface.

Part A: Introduction.

1 Crystallography & NMR: an Overview (Robin K. Harris).

2 Tensors in NMR (S. Chandra Shekar, Alexej Jerschow).

3 Computation of Magnetic Resonance Parameters for Crystalline Systems: Principles (Jonathan R. Yates, Chris J. Pickard).

4 Experimental Characterization of Nuclear Spin Interaction Tensors (Jeremy J. Titman).

Part B: Chemical Shifts.

5 Magnetic Shielding & Chemical Shifts: Basics (Julio C. Facelli, Anita M. Orendt).

6 Symmetry Effects at the Local Level (Matthias Bechmann, Angelika Sebald).

7 Chemical Shift Computations for Crystalline Molecular Systems: Practice (Robin K. Harris, Paul Hodgkinson, Chris J. Pickard, Jonathan R. Yates, Vadim Zorin).

8 Chemical Shifts & Solid-state Molecular-level Structure (Anita M. Orendt, Julio C. Facelli).

9 Chemical Shift Anisotropy & Asymmetry: Relationships to Crystal Structure (James K. Harper).

Part C: Coupling Interactions.

10 Dipolar & Indirect Coupling: Basics (Roderick E. Wasylishen).

11 Dipolar Recoupling: Heteronuclear (Christopher P. Jaroniec).

12 Dipolar Recoupling: Homonuclear (Robert Tycko).

13 Dipolar Coupling: Molecular-level Mobility (Detlef Reichert, Kay Saalwächter).

14 Spin Diffusion in Crystalline Solids (Lyndon Emsley).

15 Indirect Coupling & Connectivity (Anne Lesage).

16 Nuclear Quadrupole Coupling: An Introduction & Crystallographic Aspects (Sharon E. Ashbrook, Stephen Wimperis).

Part D: Crystal Structure Determination using NMR.

17 Fundamental Principles of NMR Crystallography (Francis Taulelle).

18 Interplay between NMR & Single-crystal X-ray Diffraction (Darren H. Brouwer).

19 Combined Analysis of NMR & Powder Diffraction Data (Kenneth D.M. Harris, Mingcan Xu).

20 Tensor Interplay (David L. Bryce).

Part E: Properties of the Crystalline State.

21 Intermolecular Interactions & Structural Motifs (Lindsay S. Cahill, Gillian R. Goward).

22 Hydrogen Bonding in Crystalline Organic Solids (Steven P. Brown).

23 Inorganic Non-stoichiometric Crystalline Systems & Atomic Ordering (Mark E. Smith).

24 Rotational & Translational Dynamics (Christopher I. Ratcliffe).

25 Intramolecular Motion in Crystalline Organic Solids (Paul Hodgkinson).

26 Structural Phase Transitions (Kenneth R. Jeffrey, Glenn H. Penner).

Part F: Applications of NMR to Crystalline Solids.

27 Structural Biology (David A. Middleton).

28 Organic & Pharmaceutical Chemistry (Marek J. Potrzebowski).

29 Inorganic & Materials Chemistry (Ray Dupree).

30 Geochemistry (Brian L. Phillips).

Index.

“In summing up my book review, I would again quote Professor Harris from reference (2): ‘Perhaps now is the time to consider constituting a division of NMR crystallography within the International Union of Crystallography. Certainly a formal or semi-formal link with the solid-state NMR community is desirable’. Forearmed with this book, I would support that proposal. This book, I would also conclude, should be in the library of crystallographic laboratories, across all the disciplines.”  (Crystallography Reviews, 14 February 2012)

 

Robin Kingsley Harris, Emeritus Professor of Chemistry, University of Durham, UK
Editor-in-Chief of the Encyclopedia of NMR 1st Edition and the Encyclopedia of MR 2nd Edition.

Roderick Wasylishen, Professor, University of Alberta, Edmonton, Alberta, CANADA.

Dr Melinda Duer, Department of Chemistry, University of Cambridge, UK.

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 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 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.