Harris / Wasylishen / Duer NMR Crystallography

1. Auflage 2012
ISBN: 978-1-118-58732-4
Verlag: John Wiley & Sons
Format: EPUB
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 496 Seiten, E-Book

Reihe: EMR Books

The content of this volume has been added toeMagRes (formerly Encyclopedia of MagneticResonance) - the ultimate online resource for NMR and MRI.
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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Autoren/Hrsg.

Harris, Robin K.

Wasylishen, Roderick E.

Duer, Melinda J.

Inhaltsverzeichnis

Contributors.
Series Preface.
Volume Preface.
Part A: Introduction.
1 Crystallography & NMR: an Overview (Robin K.Harris).
2 Tensors in NMR (S. Chandra Shekar, AlexejJerschow).
3 Computation of Magnetic Resonance Parameters for CrystallineSystems: Principles (Jonathan R. Yates, Chris J.Pickard).
4 Experimental Characterization of Nuclear Spin InteractionTensors (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 toCrystal 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 (DetlefReichert, Kay Saalwächter).
14 Spin Diffusion in Crystalline Solids (LyndonEmsley).
15 Indirect Coupling & Connectivity (AnneLesage).
16 Nuclear Quadrupole Coupling: An Introduction &Crystallographic Aspects (Sharon E. Ashbrook, StephenWimperis).
Part D: Crystal Structure Determination using NMR.
17 Fundamental Principles of NMR Crystallography (FrancisTaulelle).
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 & AtomicOrdering (Mark E. Smith).
24 Rotational & Translational Dynamics (Christopher I.Ratcliffe).
25 Intramolecular Motion in Crystalline Organic Solids (PaulHodgkinson).
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.