Nuclear Magnetic Resonance

Name: Nuclear Magnetic Resonance | Volume 28
Brand: Royal Society of Chemistry
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Volume 28

G. A. Webb(Editor)

Royal Society of Chemistry (Publisher)

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Published on 31. October 2007

550 pages

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Nuclear Magnetic Resonance
Contents
Chapter 1 NMR Books and Reviews
1 Books
2 Regular Review Series
3 Edited Books and Symposia
4 Reviews in Periodicals
5 Reviews and Books in Foreign Languages
Chapter 2 Theoretical and Physical Aspects of Nuclear Shielding
1 Theoretical Aspects of Nuclear Shielding
1.1 General Theory
1.2 Ab Initio Calculations
2 Physical Aspects of Nuclear Shielding
2.1 Anisotropy of the Shielding Tensor
2.2 Shielding Surfaces and Rovibrational Averaging
2.3 Isotope Shifts
2.4 Intermolecular Effects on Nuclear Shielding
3 References
Chapter 3 Applications of Nuclear Shielding
1 Introduction
2 Various Chemical and Physical Influences to Nuclear Shieldings
2.1 Computer Assisted Structural Assignment
2.1.1 Spectrum Simulation, Computer Assisted Assignments, and Related Techniques
2.1.2 Nuclear Shielding Calculations
2.2 Stereochemical Nuclear Shielding Non-Equivalence
2.2.1 Chirality Determination by Mosher's and Related Methods
2.2.2 Other Stereochemistry Determination
2.3 Isotope Effects
2.4 Substituent Effects
2.4.1 Proton Substituent Effects
2.4.2 Carbon and Heteroatorn Substituent Effects
2.5 Intramolecular Hydrogen Bonding Effects and Related Effects
2.6 Bond Anisotropy, Ring Current Effects and Aromaticity
2.7 Intermolecular Hydrogen Bonding Effects, Inclusion Phenomena and Related Effects
2.7.1 Proton and Heteronuclear Shifts
2.7.2 Cyclodextrins (CDs)
2.7.3 Other Molecular Recognition
2.8 Shift Reagent
2.9 Miscellaneous Topics
2.10 Reviews
3 Shieldings of Particular Nuclear Species
3.1 Group 1 (1H, 2H, 3H, 6,7Li, 23Na, 87Rb, l33Cs)
3.1.1 Hydrogen (1H)
3.1.2 Deuterium (2H)
3.1.3 Tritium (3H)
3.1.4 Lithium (6,7Li)
3.1.5 Sodium (23Na)
3.1.6 Rubidium (87Rb)
3.1.7 Cesium (l33Cs)
3.2 Group 2 (9Be, 43Ca)
3.2.1 Beryllium (9Be)
3.2.2 Calcium (43Ca)
3.3 Group 3 and Lanthanoids (89Y, 39La, 171Yb)
3.3.1 Yttrium (89Y)
3.3.2 Lanthanum (l39La)
3.3.3 Ytterbium (171 Yb)
3.4 Group 4 (47,49Ti)
3.5 Group5(51V,93Nb)
3.5.1 Vanadium (51V)
3.5.2 Niobium (93Nb)
3.6 Group6(95Mo, 183W)
3.6.1 Molybdenum (95Mo)
3.6.2 Tungsten (183W)
3.7 Group7(55Mn, 99Tc)
3.7.1 Manganese (55Mn)
3.7.2 Technetium (99Tc)
3.8 Group 8 (99Ru, 187Os)
3.8.1 Ruthenium (99Ru)
3.8.2 Osmium (187Os)
3.9 Group9(59Co, 103Rh)
3.9.1 Cobalt (59Co)
3.9.2 Rhodium (103Rh)
3.10 Group 10(195Pt)
3.11 Group 11 (109Ag)
3.12 Group 12 (113Cd, 199Hg)
3.12.1 Cadmium (113Cd)
3.12.2 Mercury (199Hg)
3.13 Group 13 (11B, 27A1, 69,71Ga, 203,205Tl)
3.13.1 Boron (11B)
3.13.2 Aluminium (27Al)
3.13.3 Gallium(69,71Ga)
3.13.4 Thallium (203,205Tl)
3.14 Group 14 (13C, 29Si, 73Ge, 119Sn, 207Pb)
3.14.1 Carbon (13C)
3.14.2 Silicon (29Si)
3.14.3 Tin (117,119Sn)
3.14.4 Lead(207Pb)
3.15 Group 15(14,15N,31P)
3.15.1 Nigrogen(14,15N)
3.15.2 Phosphorus (31P)
3.16 Group 16 (17O,77Se, 125Te)
3.16.1 Oxygen (17O)
3.16.2 Selenium (77Se)
3.16.3 Tellurium (125Te)
3.17 Group 17 (19F)
3.18 Group 18 (3He, 129,131Xe)
3.18.1 Helium (3He)
3.18.2 Xenon (129,131Xe)
4 References
Chapter 4 Theoretical Aspects of Spin-Spin Couplings
1 Introduction
2 Multiconfigurational Self-Consistent Field Calculations
2.1 MCSCF Linear Response Theory
2.2 MCSCF Calculation of Indirect Nuclear Spin-Spin Couplings
3 Nuclear Motion Effects
4 Isotope Effects
5 Relativistic Effects
6 New Operators for the Fermi-Contact Interaction
7 Dependence on Conformation and Bond Character
7.1 Conformation Dependence of Spin-Spin Couplings
7.2 Spin-Spin Couplings and Bond Character
8 References
Chapter 5 Applications of Spin-Spin Couplings
1 Introduction
2 Methods
3 One-Bond Couplings to Hydrogen
4 One-Bond Couplings Not Involving Hydrogen
5 Two-Bond Couplings to Hydrogen
6 Two-Bond Couplings Not Involving Hydrogen
7 Three-Bond Hydrogen-Hydrogen Couplings
8 Three-Bond Couplings Between Hydrogen and Heteronuclei
9 Three-Bond Couplings Not Involving Hydrogen
10 Couplings Over More Than Three Bonds and Through-Space
11 References
Chapter 6 Nuclear Spin Relaxation in Liquids and Gases
1 Introduction
2 General, Physical and Experimental Aspects of Nuclear Spin Relaxation
2.1 General Aspects
2.2 Experimental Aspects
2.3 Relaxation in Coupled Spin Systems
2.4 Dipolar Couplings and Distance Information
2.5 Exchange Spectroscopy
2.6 Quadrupolar Interactions
2.7 Slow Motions in Glasses
2.8 Models for Molecular Dynamics
3 Selected Applications of Nuclear Spin Relaxation
3.1 Pure Liquids
3.2 Non-Electrolyte Solutions
3.3 Transition Metal Complexes
4 Nuclear Spin Relaxation in Gases
5 Self-Diffusion in Liquids
5.1 Experimental and Theoretical Aspects
5.2 Selected Examples
6 References
Chapter 7 Solid State NMR
1 Introduction
2 Technique Development
2.1 Theoretical
2.2 Experimental
3 Carbonaceous Materials
3.1 Coals, Pitches and Oil Shales
3.2 Fullerenes, Diamonds and Other Carbons
4 Organic Materials
4.1 General
4.2 Organometallics
4.3 Bio-organic
4.4 Liquid Crystals, Membranes, Bilayers, Cell Walls and Woods
5 Organic-Inorganic Materials
5.1 General
5.2 Polysiloxanes
5.3 Soils and Humic Substances
6 Inorganic Materials
6.1 General
6.2 Silicates and Aluminosilicates
6.3 Microporous and Mesoporous Materials
6.3.1 Silicate-based Systems
6.3.2 Other Structural Studies
6.3.3 In-Situ and Surface Reactions
6.4 Glasses
6.5 Ceramics
7 Miscellaneous
7.1 General
7.2 Dynamics and Intercalates
8 References
Chapter 8 Multiple Pulse NMR
1 Introduction
2 Variation of the Radiofrequency Pulse
2.1 Selective Excitation Pulses
2.2 Composite and Decoupling Pulses
2.3 Solvent Suppression
3 Homonuclear Correlation Spectroscopy
4 Dipolar Coupling, Chemical Exchange and Relaxation
4.1 Dipolar Coupling and Chemical Exchange
4.2 Relaxation Time Measurements
4.3 Translational Diffusion Experiments
5 Inverse Proton Detected Correlation Spectroscopy
5.1 General
5.2 Isotope Filtered Experiments
5.3 Isotope Edited Experiments
5.4 Scalar Coupling Constants Measurements
5.4.1 Quantitative J-Correlation
5.4.2 E-COSY
5.4.3 Spin-State Selective Experiments
5.5 Heteronuclear Double Resonance Experiments
5.6 Heteronuclear Triple Resonance Experiments
6 References
Chapter 9 NMR of Natural Macromolecules
1 Introduction
2 Solution Structure Determination
2.1 General Points
2.2 Landmark Protein Structures
2.3 Other Protein Structures
2.4 Large Proteins
2.5 Protein-Protein Complexes
2.6 Protein-Small Molecule Complexes
2.7 Calcium-Binding Proteins
2.8 Glycoprotein Structure and Dynamics
2.9 RNA Structure
2.10 DNA Structure
2.11 Nucleic Acid Aptamers
2.12 Protein-RNA Interactions
2.13 Protein-DNA Interactions
3 Technical Developments
3.1 Residual Dipolar Couplings
3.2 Enhanced Molecular Alignment
3.3 Aspects of Deuterium Incorporation
3.4 Spin-Spin Couplings
3.5 Resolution in NOESY Spectra
4 SAR-by-NMR
5 Computational Methods
6 Protein Folding
6.1 Protein Folding Pathways
6.2 Partly Folded States
6.3 Random Coils
7 Protein Hydration
8 Acidity Constants
9 Nuclear Relaxation in Biological Macromolecules
9.1 Backbone Dynamics
9.2 Amino-Acid Side Chain Dynamics
9.3 Aspects of Dipole/CSA and Dipole-Dipole Cross-Correlation
9.4 Rotational Diffusion Anisotropy
9.5 Aspects of Model-Free Analysis
9.6 15N, 13C and 2H Relaxation Applications
9.7 Related Topics
10 Miscellaneous Topics
11 References
Chapter 10 Synthetic Macromolecules
1 Introduction
2 Liquid Crystals
3 Primary Structure
4 Characterization of the Synthetic Macromolecules in the Solid State
4.1 Solid State 13C NMR Studies for Synthetic Macromolecules
4.2 Solid State Multi-Nuclear NMR Studies for Synthetic Macromolecules
4.3 Dynamics of the Synthetic Macromolecules in the Solid State
4.4 Gels and Crosslinked Macromolecules
5 Studies for Polymer Blend and Diffusion of the Synthetic Macromolecules
6 Characterization of the Synthetic Macromolecules in the Solution State
7 References
Chapter 11 Conformational Analysis
1 Introduction
2 Methods
3 Small Organic Molecules
3.1 Small Peptides and Peptide Analogues
3.2 Nucleotide Analogues
3.3 Heterocycles
3.4 Aromatic Compounds
3.5 Hosts, Guests and Host Guest Interactions
3.6 Acyclic Compounds
3.7 Mono-, Bi- and Tri-Cyclic Compounds
4 Nucleic Acids
4.1 Dynamics
5 Proteins and Peptides
5.1 Dynamics
5.2 Protein Engineering
5.3 Folding
5.4 Ligand Binding
6 Carbohydrates
7 Membrane Environments
8 Inorganic and Organometallic Compounds
8.1 Transition Metal Complexes
8.2 Main Group Metal Complexes
9 References
Chapter 12 Nuclear Magnetic Resonance Spectroscopy of Living Systems
1 Reviews and New Methodology
1.1 General Applications
1.2 Spectral Editing, Localisation and Instrumentation
1.3 Intracellular Ions, Metabolites and pH
2 Cells
2.1 Bacteria
2.2 Blood
2.3 Mammalian
2.4 Plant
2.5 Reproductive
2.6 Tumour
2.7 Yeast and Fungi
3 Plants and Algae
4 Tissue Studies
4.1 Brain and Spinal Cord
4.2 Eye
4.3 Heart
4.4 Kidney
4.5 Liver
4.6 Muscle
4.7 Tumour
4.8 Vascular
4.9 Whole Animal
5 Clinical Studies
5.1 Reviews
5.2 Brain
5.3 Liver
5.4 Muscle
5.5 Tumour
5.6 Adipose Tissue
5.7 Skin
6 References
Chapter 13 Nuclear Magnetic Resonance Imaging
1 Introduction
2 General Aspects and Reviews
3 Instruments
4 Pulse Sequences
5 Data Processing
6 Solid State NMR Imaging
7 Other Nuclei
8 Diffusion, Flow, and Velocity Image
8.1 Pulse Sequence and Model Experimental
8.2 Diffusion, Flow, Velocity and Mass Transport
8.3 Rapid NMR Rheometry
9 Solvent Assisted Imaging and Porosity
10 Water and Hydration
11 Polymers (Gel, Drug Release System, Rubber, Resin)
12 Food and Food Processing
13 Plants and Seeds
14 In Vivo and Ex Vivo Imaging
15 References
Chapter 14 NMR of Paramagnetic Species
1 Introduction
2 Theory
2.1 Effect of Zero Field Splitting Interactions on Nuclear Spin Relaxation
2.2 Paramagnetic Effects on Multiple Quantum Coherences
3 Porphyrins
3.1 Electronic Properties of Porphyrins
3.2 Rotational Isomers of the Axial Ligands
3.3 Carbon-Ni(II) Bonds
3.4 Polymeric Porphyrin Complexes
3.5 Unusual Spin States in Porphyrins
3.6 Trans-Porphyrin Bridging Substituents
3.7 Allyl and Vinyl Axial Ligation
3.8 Lanthanide Porphyrinates
4 Lanthanides
4.1 Structure and Dynamics
4.1.1 In Vivo pH Probe
4.1.2 Low Denticity Complexes
4.2 Lanthanide Shift Reagents
4.2.1 Chiral Shift Reagents
4.2.2 Biological Applications of Shift Reagents
4.2.3 23Na Shift Reagents
4.3 Polynuclear Lanthanide Complexes
5 MRI Contrast Agents
5.1 Optimizing Proton Relaxivity
5.2 Organ-Specific Contrast Agents
6 Kinetics of Electron Transfer Reactions
6.1 Intramolecular Electron Transfer
6.2 Electron Transfer Proteins
7 CIDNP
7.1 Validity of Kaptein's Rules
7.2 Magnetic Field Effects
7.2.1 High Magnetic Fields
7.2.2 Pulsed Magnetic Fields
7.3 Time-Resolved CIDNP
7.4 Biochemical Applications
8 D-Blocklons
8.1 Polynuclear Metal Centers
8.2 Spin-State Equilibria
8.3 Solution Structure and Dynamics
8.4 Analysis of Hyperfine Shifts
9 New Experimental Techniques
9.1 Tissue Studies in Plants
9.2 Adsorbed Paramagnetic Ions
9.3 New Solid-State NMR Techniques
9.4 NMR of Paramagnetic Metalloproteins
9.4.1 Solution Structures of Paramagnetic Proteins
9.5 Novel Practical Applications
10 References
Chapter 15 NMR of Liquid Crystals and Micellar Solutions
1 Introduction
2 Reviews
3 Models and Methods
4 Lyotropic Polymorphism
4.1 Phase Diagrams and Phase Structures
5 Isotropic Micellar Solution Phases
5.1 Normal Micelles
5.2 Mixed Micelles and Solubilisation
5.3 Reversed Micelles and Microemulsions
6 Lyotropic Mesophases
6.1 Alkyl Chains and Headgroups in Liquid Crystalline Phases
6.2 Alkyl Chains and Headgroups in Vesicles
7 Surfactant-Protein and Surfactant-Polymer Systems
7.1 Surfactant-Protein Systems
7.2 Surfactant-Polymer Systems
8 Water and Counterions
9 Thermo tropic Mesomorphism
9.1 Relaxation Studies
9.2 Bandshape-Order Parameters
10 Synthesis and Properties of Amphiphilic Materials
11 References
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