Note: Intro -- NMR Crystallography -- Contents -- Contributors -- Series Preface -- Volume Preface -- Part A Introduction -- 1 Crystallography & -- NMR: an Overview -- 1.1 Introduction -- 1.2 Limitations of Diffraction Techniques -- 1.3 NMR and its Crystallographic Significance -- 1.4 Required Information -- 1.5 Concluding Remarks -- References -- 2 Tensors in NMR -- 2.1 Introduction -- 2.2 Cartesian to Spherical Tensors -- 2.3 Hamiltonians in Terms of Spherical Tensors of Rank 0, 1, 2 -- 2.4 Matrix Elements for Spherical Tensors -- References -- 3 Computation of Magnetic Resonance Parameters for Crystalline Systems: Principles -- 3.1 Introduction -- 3.2 Overview of the Planewave-Pseudopotential Approach -- 3.3 Shielding in a Periodic System -- 3.4 Other Magnetic Resonance Parameters -- 3.5 Examples -- References -- 4 Experimental Characterization of Nuclear Spin Interaction Tensors -- 4.1 Introduction -- 4.2 Measurements from Wideline Spectra -- 4.3 Spinning Sideband Analysis -- 4.4 Single Crystals -- 4.5 Reliability -- 4.6 Conclusion -- References -- Part B Chemical Shifts -- 5 Magnetic Shielding & -- Chemical Shifts: Basics -- 5.1 Introduction -- 5.2 Symmetry Properties of the Shielding Tensor -- 5.3 Theory of Magnetic Shielding -- 5.4 Calculations of Magnetic Shielding -- References -- 6 Symmetry Effects at the Local Level -- 6.1 Introduction -- 6.2 Spin Systems and Interactions -- 6.3 Magnetic Shielding Tensors in Single Crystals -- 6.4 Magnetic Shielding Tensors in Polycrystalline Powders -- 6.5 Summary and Miscellaneous -- References -- 7 Chemical Shift Computations for Crystalline Molecular Systems: Practice* -- 7.1 Computational Details -- 7.2 General Aspects -- 7.3 Practical Uses of the Computations -- 7.4 Conclusions -- References -- 8 Chemical Shifts & -- Solid-state Molecular-level Structure -- 8.1 Introduction. , 8.2 Molecular Structure -- 8.3 Tautomeric Form -- 8.4 Bond Lengths -- 8.5 Bond Angles -- 8.6 Dihedral Angles -- 8.7 Steric Crowding -- 8.8 Concluding Remarks -- References -- 9 Chemical Shift Anisotropy & -- Asymmetry: Relationships to Crystal Structure -- 9.1 Introduction -- 9.2 Direct Encoding of Lattice Structure in Shift Tensors -- 9.3 Indirect Reflections of Lattice Structure in NMR Tensor Data -- 9.4 Refinement of Established Crystal Structures -- 9.5 Deriving Full Crystal Structures -- References -- Part C Coupling Interactions -- 10 Dipolar & -- Indirect Coupling: Basics -- 10.1 Introduction -- 10.2 Characterization of Indirect Spin-Spin Coupling Interactions in Solids -- 10.3 Characterization of Dipolar Spin-Spin Coupling Interactions in Solids -- 10.4 Conclusions -- References -- 11 Dipolar Recoupling: Heteronuclear -- 11.1 Introduction -- 11.2 MAS Hamiltonian -- 11.3 Heteronuclear Dipolar Recoupling in Spin Pairs -- 11.4 Heteronuclear Dipolar Recoupling in Multispin Systems -- 11.5 Conclusions -- References -- 12 Dipolar Recoupling: Homonuclear -- 12.1 Introduction -- 12.2 Theoretical Background and Notation -- 12.3 Dipolar Recoupling by RF Pulses Alone -- 12.4 Chemical-Shift-Dependent Dipolar Recoupling -- 12.5 Symmetry Principles in Homonuclear Dipolar Recoupling -- 12.6 Frequency-Selective Homonuclear Dipolar Recoupling -- 12.7 Other Recent Developments -- References -- 13 Dipolar Coupling: Molecular-level Mobility -- 13.1 Introduction -- 13.2 Basics -- 13.3 Averaged Dipolar Couplings-Fast Motions -- 13.4 Dynamic Lineshape-Intermediate Motions -- 13.5 Site-Resolved Heteronuclear and Homonuclear Dipolar Couplings -- 13.6 Double-Quantum Experiments -- 13.7 Dipolar Exchange NMR-Slow Motions -- 13.8 Summary -- References -- 14 Spin Diffusion in Crystalline Solids -- 14.1 Introduction -- 14.2 The Mechanism of Spin Diffusion. , 14.3 Experiments to Measure Spin Diffusion -- 14.4 Modeling Spin Diffusion -- 14.5 Applications of Spin Diffusion to NMR Crystallography -- 14.6 Conclusion -- References -- 15 Indirect Coupling & -- Connectivity -- 15.1 Introduction -- 15.2 Homonuclear Through-Bond Correlation Spectroscopy -- 15.3 Heteronuclear Through-Bond Correlation Spectroscopy -- 15.4 Conclusions -- References -- 16 Nuclear Quadrupole Coupling: An Introduction & -- Crystallographic Aspects -- 16.1 Introduction -- 16.2 Theory of Quadrupolar Coupling -- 16.3 Computation of Quadrupolar Parameters -- 16.4 Effect on NMR Spectra -- 16.5 Measurement by NMR -- 16.6 Use in NMR Crystallography -- 16.7 Conclusions -- References -- Part D Crystal Structure Determination using NMR -- 17 Fundamental Principles of NMR Crystallography -- 17.1 Introduction -- 17.2 NMR Physical Measurements -- 17.3 Resolving Structures by NMR -- 17.4 NMR Crystallography and Beyond Periodic Structures -- References -- 18 Interplay between NMR & -- Single-crystal X-ray Diffraction -- 18.1 Introduction -- 18.2 Background Concepts -- 18.3 Solid-State NMR and X-Ray Diffraction -- 18.4 Examples -- 18.5 Conclusion -- References -- 19 Combined Analysis of NMR & -- Powder Diffraction Data -- 19.1 Introduction -- 19.2 Introduction to Structure Determination from Powder Diffraction Data -- 19.3 Structure Determination from Powder Diffraction Data Augmented by Information from Solid-State NMR -- 19.4 Structure Determination Directly from Solid-State NMR Data -- References -- 20 Tensor Interplay -- 20.1 Introduction -- 20.2 Tensor Interplay -- 20.3 Concluding Remarks -- References -- Part E Properties of the Crystalline State -- 21 Intermolecular Interactions & -- Structural Motifs -- 21.1 Introduction -- 21.2 Host-Guest Interactions: Zeolites -- 21.3 Aromatic π-π Stacking and Ring-Current Effects. , 21.4 Interactions in Nanostructures -- 21.5 Polymorphs -- 21.6 Ab Initio Calculations -- 21.7 Conclusion -- References -- 22 Hydrogen Bonding in Crystalline Organic Solids -- 22.1 Introduction -- 22.2 NMR Chemical Shifts -- 22.3 Dipolar Couplings -- 22.4 Hydrogen Bond-Mediated J Couplings -- 22.5 Hydrogen-Bond Dynamics -- 22.6 Outlook -- References -- 23 Inorganic Non-stoichiometric Crystalline Systems & -- Atomic Ordering -- 23.1 Introduction -- 23.2 NMR Interactions and Data Analysis -- 23.3 Example Applications -- 23.4 Conclusions -- References -- 24 Rotational & -- Translational Dynamics -- 24.1 Introduction -- 24.2 NMR and Dynamics -- 24.3 Rotational Barriers and Symmetry -- 24.4 Dynamics and Dipolar Coupling -- 24.5 Deuterium NMR Lineshapes -- 24.6 Shielding and Dynamics -- 24.7 Noninteger Quadrupolar Dynamic Averaging -- 24.8 Concluding Remarks -- References -- 25 Intramolecular Motion in Crystalline Organic Solids -- 25.1 Introduction -- 25.2 Dynamics and Structure -- 25.3 Effects of Dynamics on NMR Spectra -- 25.4 Characterization of Dynamics in Solids -- 25.5 Overview -- References -- 26 Structural Phase Transitions -- 26.1 Introduction -- 26.2 The Classification of Phase Transitions -- 26.3 NMR Identification of Phase Changes -- 26.4 The Landau Theory -- 26.5 Pure Quadrupole Resonance -- 26.6 Dynamics at Structural Phase Transitions -- 26.7 Summary -- References -- Part F Applications of NMR to Crystalline Solids -- 27 Structural Biology -- 27.1 Introduction -- 27.2 Sample Preparation -- 27.3 Assignment Strategies -- 27.4 Structural Restraints -- 27.5 Alternative Isotope Labeling Patterns -- 27.6 Structure Calculation and Refinement -- 27.7 Dynamics -- 27.8 Prospects -- References -- 28 Organic & -- Pharmaceutical Chemistry -- 28.1 Introduction. , 28.2 Search for the Stereochemistry of Organic Compounds and Pharmaceuticals in the Solid State by Means of XRD and SSNMR -- 28.3 Polymorphism of Organic Compounds and Pharmaceuticals -- 28.4 Molecular Disorder -- 28.5 Cryocrystallography and Solid-State NMR -- 28.6 Conclusions -- References -- 29 Inorganic & -- Materials Chemistry -- 29.1 Introduction -- 29.2 Space-Group Assignment -- 29.3 Toward Full Structural Determination using NMR -- References -- 30 Geochemistry -- 30.1 Introduction -- 30.2 Al, Si Order/Disorder -- 30.3 Al Coordination in Minerals -- 30.4 Anion Order/Disorder in Minerals -- 30.5 Order/Disorder of Cations Other than Al, Si -- 30.6 Vacancy Defects -- 30.7 Speciation and the Structural Role of H -- 30.8 Structural Environment of other Minor Components -- 30.9 Potential Future Applications -- References -- Index -- NMR Abbreviations and Acronyms.

Note: Cover -- Title Page -- Copyright Page -- Contents -- Contributors -- Series Preface -- Volume Preface -- Part A: Basic Principles -- 1 Quadrupolar Interactions -- 1.1 Introduction -- 1.2 Quadrupolar Hamiltonian in a Uniform Space -- 1.3 Spherical Tensor Representation for the Quadrupolar Hamiltonian -- 1.4 Quadrupolar Interaction as a Perturbation of Zeeman Interaction -- 1.5 Energy Levels and the Spectrum of a Single Crystal -- 1.6 Powder Spectrum -- 1.7 Appendix -- References -- 2 Quadrupolar Nuclei in Solids -- 2.1 Introduction -- 2.2 Basic Spin Properties -- 2.3 Interaction with Radiofrequency Fields -- 2.4 Experimental Methods -- 2.5 Theory -- References -- 3 Quadrupolar Coupling: An Introduction and Crystallographic Aspects -- 3.1 Introduction -- 3.2 Theory of Quadrupolar Coupling -- 3.3 Computation of Quadrupolar Parameters -- 3.4 Effect on NMR Spectra -- 3.5 Measurement by NMR -- 3.6 Use in NMR Crystallography -- 3.7 Conclusions -- References -- 4 Quadrupolar Nuclei in Solids: Influence of Different Interactions on Spectra -- 4.1 Introduction -- 4.2 Rules of Thumb for Interpreting the Solid-State NMR Spectra of Quadrupolar Nuclei -- 4.3 Influence of the Magnetic Shielding Interaction on Solid-State NMR Spectra of Quadrupolar Nuclei -- 4.4 Influence of Spin-Spin Coupling Interactions on Solid-State NMR Spectra of Quadrupolar Nuclei -- 4.5 Conclusions -- References -- Part B: Advanced Techniques -- 5 Acquisition of Wideline Solid-State NMR Spectra of Quadrupolar Nuclei -- 5.1 Introduction -- 5.2 Systems for Study by Ultra-Wideline NMR Spectroscopy -- 5.3 Methodologies for Acquisition of Ultra-wideline NMR Spectra -- 5.4 Applications of UW SSNMR -- 5.5 Conclusions -- References -- 6 Sensitivity and Resolution Enhancement of Half-Integer Quadrupolar Nuclei in Solid-State NMR -- 6.1 Introduction. , 6.2 Single-Crystal Energy Levels, Populations, and Detection -- 6.3 Methods of Altering Populations -- 6.4 From Single Crystals to Powders -- 6.5 Sensitivity Enhancement for Powdered Samples -- 6.6 Application of Hyperbolic Secant Pulses in Resolution Enhancement -- 6.7 Concluding Remarks -- References -- 7 Quadrupolar Nutation Spectroscopy -- 7.1 Introduction -- 7.2 Spin Hamiltonians and Density Matrix -- 7.3 Practical Considerations -- 7.4 Applications of Nutation NMR Spectroscopy -- 7.5 Quantitative Spectra and Nutation-Based Filtering -- References -- 8 Dynamic Angle Spinning -- 8.1 Introduction -- 8.2 Basic Principles -- 8.3 Implementation -- 8.4 Applications -- References -- 9 Double Rotation (DOR) NMR -- 9.1 Introduction -- 9.2 Information from One Dimensional DOR Experiments -- 9.3 Two Dimensional DOR Experiments -- 9.4 Concluding Remarks -- References -- 10 MQMAS NMR: Experimental Strategies -- 10.1 Introduction -- 10.2 Theoretical Background -- 10.3 Detection of Pure-Phase Spectra -- 10.4 Processing and Interpretation of MQMAS Spectra -- 10.5 Measurements of Heteronuclear Correlations -- 10.6 Sensitivity Enhancement via CPMG -- 10.7 Conclusion -- References -- 11 STMAS NMR: Experimental Advances -- 11.1 Introduction -- 11.2 Theoretical Background -- 11.3 Experimental Implementation -- 11.4 Double-Quantum Filtered STMAS (DQF-STMAS) -- 11.5 STMAS with Self-Compensation for Angle Misset (SCAM-STMAS) -- 11.6 STARTMAS and Other "Ultrafast" Methods -- 11.7 Motional Broadening in STMAS -- 11.8 Higher-Order Interactions in STMAS -- 11.9 Applications of STMAS -- 11.10 Conclusions -- References -- 12 Correlation Experiments Involving Half-Integer Quadrupolar Nuclei -- 12.1 Introduction -- 12.2 The Special Case of Quadrupolar Nuclei -- 12.3 J-Coupling and Residual Splitting -- 12.4 Experiments using J-Couplings -- 12.5 Dipolar Couplings. , 12.6 Conclusion -- References -- 13 Computing Electric Field Gradient Tensors -- 13.1 Introduction -- 13.2 Models of the Charge Distribution -- 13.3 Summary and Conclusions -- References -- Part C: Applications -- 14 Quadrupolar NMR to Investigate Dynamics in Solid Materials -- 14.1 Introduction -- 14.2 Deuterium -- 14.3 Nitrogen-14 -- 14.4 Oxygen-17 -- 14.5 Lithium -- 14.6 Multiple-Quantum Experiments -- 14.7 Concluding Remarks -- References -- 15 Alkali Metal NMR of Biological Molecules -- 15.1 Introduction -- 15.2 Solid-State NMR for Alkali Metal Ions -- 15.3 Detection of Alkali Metal Ions in Biological Molecules -- 15.4 Concluding Remarks -- References -- 16 Nitrogen-14 NMR Studies of Biological Systems -- 16.1 Introduction -- 16.2 Theoretical Background -- 16.3 14N Fingerprint in Spin S = 1/2 Spectra -- 16.4 Indirect Detection of 14N -- 16.5 Applications -- 16.6 Summary -- References -- 17 Oxygen-17 NMR Studies of Organic and Biological Molecules -- 17.1 Introduction -- 17.2 Solid-State 17O NMR Techniques -- 17.3 Characterization of 17O NMR Tensors in Organic Functional Groups -- 17.4 Recent Advances in 17O NMR of Large Biological Molecules -- 17.5 Concluding Remarks -- References -- 18 Oxygen-17 NMR of Inorganic Materials -- 18.1 General Introduction -- 18.2 Background and Technique Developments Enabling 17O NMR -- 18.3 Systems and Materials -- 18.4 Summary and Prospects -- References -- 19 Chlorine, Bromine, and Iodine Solid-State NMR -- 19.1 Introduction and NMR Properties of the Quadrupolar Halogens -- 19.2 Experimental Aspects -- 19.3 Representative Quadrupolar and Chemical Shift Data and Discussion of -- 19.4 Conclusions and Future Prospects -- References -- 20 Quadrupolar NMR of Ionic Conductors, Batteries, and other Energy-Related Materials -- 20.1 Introduction -- 20.2 Structure Determination -- 20.3 Dynamics -- 20.4 Summary. , References -- 21 Quadrupolar NMR of Nanoporous Materials -- 21.1 Introduction -- 21.2 Most Useful Nuclei -- 21.3 NMR Characterization Strategies for Nanoporous Materials -- 21.4 Conclusions -- References -- 22 Quadrupolar NMR in the Earth Sciences -- 22.1 Introduction -- 22.2 Minerals as Model Compounds -- 22.3 Site Occupancies in Disordered Crystalline Solid Solutions -- 22.4 Silicate Glasses and Melts -- 22.5 Dynamics and Kinetics -- 22.6 Minerals Containing Unpaired Electron Spins -- References -- 23 Quadrupolar NMR of Superconductors -- 23.1 Introduction -- 23.2 Quadrupolar Spectra -- 23.3 Spin-Lattice Relaxation in a Superconductor -- 23.4 NQR in Superconductors -- 23.5 Antiferromagnetism and Superconductivity -- 23.6 Charged Vortices in High-Temperature Superconductors -- 23.7 Summary and Future Directions -- References -- 24 Quadrupolar NMR of Semiconductors -- 24.1 Introduction -- 24.2 Background -- 24.3 NMR Spin Hamiltonian in Semiconductors -- 24.4 Spin-Lattice Relaxation of Quadrupolar Nuclei -- 24.5 Quadrupolar Interactions-Effects and Applications -- References -- 25 Quadrupolar NMR of Metal Nuclides in Biological Materials -- 25.1 Introduction -- 25.2 Experimental Approaches for Quadrupolar Metal NMR in Biological Systems -- 25.3 Interpretation of NMR Parameters in Terms of Molecular Structure: Quantum Chemical Calculations -- 25.4 Examples of Applications in Biological Systems -- 25.5 Conclusions -- References -- 26 Nuclear Waste Glasses: Insights from Solid-State NMR -- 26.1 Introduction -- 26.2 Nuclides of Interest in Nuclear Waste Glasses -- 26.3 Characterization of Nuclear Waste Glasses -- 26.4 Future Outlook and Challenges -- References -- 27 Quadrupolar Metal NMR of Oxide Materials Including Catalysts -- 27.1 Introduction -- 27.2 Metal Coordination Environment and NMR Parameters in Oxides -- 27.3 Ab Initio Calculations. , 27.4 Paramagnetic Effects -- 27.5 Examples of Quadrupolar Metal NMR in Materials Science -- 27.6 Applications in Glasses -- 27.7 Applications in HeterogeneousCatalysis -- References -- 28 Quadrupolar NMR of Intermetallic Compounds -- 28.1 Introduction -- 28.2 Background Concepts -- 28.3 Applications -- References -- Index -- Abbreviations and Acronyms -- EULA.