Chapter
2.1.1. Four-component relativistic calculations
2.1.2. Two-component calculations
2.2. Density functional calculations
3. Local Effects on Shielding: Single Molecules, Clusters, and Fragments
3.1. Conformational effects
3.2. Neighbouring non-bonded atom effects
3.3. Hydrogen-bonding effects
3.4. Electrostatic field effects
3.5. Intermolecular relativistic effects
3.6. Shielding and chirality
4. Shielding in Extended Networks
4.1. Approaches to extended networks
4.2. Crystalline materials
4.3. Non-crystalline materials, glasses
4.3.1. Disordered systems
4.4. NICS in periodic systems
4.5. Relativistic calculations in solids
4.6. The case for retaining cluster approaches in our toolbox
5. Dynamic Averaging of Shielding
5.1. Why is averaging so important for nuclear shielding calculations?
5.2. Rovibrational averaging
5.2.2. Temperature dependence of shielding
5.3. Dynamic averaging in condensed phases
5.3.1. Approaches to dynamic averaging of shielding in condensed phases
5.3.2. Use of pre-calculated shielding hypersurfaces in MD or MC simulations
5.3.3. Quantum calculations from MD or MC snapshots
5.3.4. Dynamic averaging of long-range effects
6. Extracting Information from NMR Chemical Shifts with the Help of Theoretical Calculations
6.1. Shielding tensors as tools for NMR crystallography
6.2. Details of local structure
6.3. Shielding as a probe for intermolecular interactions
6.4. Characterization of solids
Chapter Two: Pure Phase Encode Magnetic Resonance Imaging of Fluids in Porous Media
2. Relaxation in Porous Media
3. Frequency Encoding and Phase Encoding
3.1. Single point imaging and SPRITE
3.2. Single exponential T2* decay
3.4. Multiple FID point acquisitions
3.5. Relaxation time mapping
3.6. Magnetization preparation and SPRITE
3.7. Performing a SPRITE experiment
4. Applications of SPRITE
4.1. Quantitative measurement of fluid content
4.2. Mass transport in porous media
4.3. Measuring capillary pressure in rock cores
5. Spin Echo Single Point Imaging
5.4. Performing a SE-SPI experiment
6. Applications of SE-SPI
6.1. Quantification of superparamagnetic iron oxide
6.2. Spatially resolved T2 distributions in rock cores
6.3. Copper ore heap leaching
Chapter Three: Steroids and NMR
2. An Introduction to Steroids
2.1. Classification of steroids
2.2. A history of steroids
2.3. NMR in steroid history
3. Structure Elucidation of Steroids
3.1. NMR methods and structure elucidation of steroids
3.1.1. The early days of steroid NMR-1D 1H NMR
3.1.2. Lanthanide shift reagents
3.1.3. Resolution enhancement-1D 13C NMR
3.1.4. Complete chemical shift assignment-1D NOE and 2D NMR
3.1.5. The absolute structure elucidation
3.1.6. Elucidation of intermolecular properties-Diffusion ordered spectroscopy
4. Applied NMR Methodology in Steroid Analysis
4.1. Host-guest steroid chemistry
4.3. Hyphenated NMR in steroid characterization
4.4. NMR for batch release
4.5. Steroids and isotopes
5. Computer-Assisted Structure Elucidation
5.1. Spectra collections and increments
5.2. Chemical shift tables and increment systems
5.3. 2D NMR versus stored knowledge
5.4. Computerized spectral prediction using increments
5.5. Chemical shift databasing and computational methods
5.6. Chemical shift calculations based on molecular structure models
5.7. Spectral prediction and chemical shift assignment using CASE
6. Modern and Rare NMR Methods in the Steroid Field
6.1. Recent general NMR developments
6.2. Covariance NMR and steroids
6.3. The HSQC-TOCSY experiment
6.4. 13C detected experiments
6.5.1. High-resolution 1D 1H NMR
6.6. Fully coupled 2D 19F NMR
6.7. Residual dipolar couplings
6.8. Mixture analysis by DOSY
7. Conclusion and Considerations
Chapter Four: Structural Characterization of Zeolites by Advanced Solid State NMR Spectroscopic Methods
2. 29Si NMR: Structural Characterization of Zeolites
2.2. Zeolites synthesized in fluoride medium: Pentacoordinated silicon
3.1. Distribution of aluminium atoms within the zeolite framework
3.2. Reversible octahedral framework aluminium
3.4. Framework and extraframework aluminium species
4. 11B NMR of Boron Containing Zeolites: Trigonal Boron
5. 1H NMR Spectroscopy: Zeolite Brønsted Acid Sites and the Use of Probe Molecules
6. Advance Methods: Theoretical and Practical Aspects
6.1. Quadrupolar interaction
6.1.1. The quadrupolar interaction
6.1.2. Spectrum of a quadrupolar nucleus under static conditions
6.1.3. Spectrum of a quadrupolar nucleus under MAS conditions
6.1.4. Effect of MAS in the central transition
6.1.5. Effect of rf pulses in quadrupolar spins
6.1.5.1. Selective versus non-selective pulses: Quantification aspects
6.1.5.2. Intricacies of CPMAS spin-locking in quadrupolar spins
6.1.6. Line narrowing methods and practical aspects
6.1.6.2. z-filter MQMAS scheme
6.1.6.3. Split-t1 z-filter MQMAS scheme
6.2. Dipolar recoupling methods: Double- and triple-resonance MAS NMR
6.2.1. The time-dependent dipolar interaction
6.2.2.1. Understanding the recoupling idea in REDOR
6.2.2.2. REDOR in quadrupolar nuclei
6.2.2.4. rf pulse imperfections
6.2.3. Transfer of populations in double resonance
6.2.4. Rotational echo adiabatic passage double resonance
6.2.5. Other sophisticated NMR methods
Annual Reports on NMR Spectroscopy
( Volume 77 )
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