Modern NMR Crystallography

Concepts and Applications
1. Auflage 2025
ISBN: 978-1-83767-066-6
Verlag: RSC Publishing

Buch, Englisch, 800 Seiten, Format (B × H): 156 mm x 234 mm, Gewicht: 1288 g

NMR crystallography has blossomed as a focussed field of research in recent years and is now acknowledged as such by the International Union of Crystallography. The term ‘NMR crystallography’ itself has proven to be inclusive of many NMR-centric approaches which seek to solve or refine crystal structures. Since the publication of a seminal book over ten years ago, there have been numerous advances in experimental methodology, in computational tools, and in the fruitful combination of these to provide new insights into structure and dynamics in a range of solid materials.

This book presents insightful contributions describing these advances as well as a broad range of cutting-edge applications to small molecules, pharmaceuticals, biomolecules, energy materials, and more. It highlights the complementarity of NMR, diffraction, and computational approaches and presents several examples where complete structure solutions are only possible via this synergy.

Striking a balance between appealing to NMR experts and those outside the field, it will appeal to practitioners of diffraction-based crystallography and computational and theoretical chemists.

Autoren/Hrsg.

Bryce, David L

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Chemische Kristallographie
• Naturwissenschaften Chemie Analytische Chemie Magnetresonanz

Inhaltsverzeichnis

- A Historical Perspective on NMR Crystallography

- Introduction to the Interactions of NMR and Their Application to NMR Crystallography

- Basics of X-ray and Neutron Diffraction

- First-principles Calculation of NMR parameters

- Quantitative Tools for Structure Selection in NMR Crystallography

- Experimental Solid-state NMR of the Periodic Table: Fundamentals and Advanced Methods

- Accurate Predictions of Solid-state NMR Parameters

- Crystal Structure Prediction

- Predicting Solid-state NMR Observables via Machine Learning

- Dynamic Nuclear Polarization for Solid-state NMR Spectroscopy

- Organic Molecules and Polymorphism

- NMR Crystallization: The Application of NMR Strategies to Monitor the Evolution of Crystallization Processes

- The Role of Non-covalent Interactions in Crystal Packing

- NMR Crystallography in Pharmaceutical Development

- Dynamics in Organic Solids

- Resolving Structural Ambiguities via Solid-state NMR

- Disorder in Inorganic Materials

- Guest–Host Systems

- Protein Structure from Magic-angle Spinning NMR

- Applications of MAS DNP to NMR Crystallography of Bulk Molecular Solids

- Metal Halide Perovskite and Perovskite-inspired Materials: Solid-state NMR of Quadrupolar Nuclei

- Battery Materials

- Difficult Systems

Über Autor(innen)

David L. Bryce is Full Professor and University Research Chair in Nuclear Magnetic Resonance at the University of Ottawa. He is past Chair of the Department of Chemistry and Biomolecular Sciences, a Fellow of the Royal Society of Chemistry (UK), and an elected Fellow of the Royal Society of Canada. His current research interests include solid-state NMR of low-frequency quadrupolar nuclei, NMR studies of materials, NMR crystallography, halogen bonding, mechanochemistry, and quantum chemical interpretation of NMR interaction tensors. He is the author of approximately 185 scientific publications and co-author of one book. His group has authored NMR software products downloaded more than 500 times in 25 countries. He is the Editor-in-Chief of Solid State Nuclear Magnetic Resonance and Section Editor (Magnetic Resonance and Molecular Spectroscopy) for the Canadian Journal of Chemistry. From 2006-2020, he served as the Chair of Canada’s National Ultrahigh-Field NMR Facility for Solids.