Annual Reports on NMR Spectroscopy
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Table of contents
- Copyright Pageiv
- Contentsix
- List of Contributorsv
- Prefacevii
- Chapter 1. Novel Applications of Dynamic NMR in Organic Chemistry1
- 1. Introduction2
- 2. Novel role of dynamic NMR4
- 3. Prototropic tautomerism4
- 4. Conformational equilibria16
- 5. Conclusions38
- References39
- Chapter 2. Principles and Unconventional Aspects of NMR Diffusometry43
- 1. Introduction44
- 2. Diffusion equations and propagators46
- 3. Laboratory frame diffusometry based on Hahn and stimulated spin echoes51
- 4. Rotating-frame diffusometry based on B1 gradients62
- 5. Laboratory frame diffusometry based on nonlinear (‘‘multiple’’) echoes72
- 6. Magnetic susceptibility induced field gradients80
- 7. Gas diffusion and vapor-enhanced diffusion in porous media85
- 8. Isotope interdiffusion and hydrodynamic dispersion in percolation model objects91
- 9. Polymer diffusion97
- 10. Spin diffusion106
- 11. Concluding remarks and outlook108
- Acknowledgements111
- References111
- Chapter 3. Density Functional Theory and its Application to Nuclear Magnetic Resonance Shielding Con117
- 1. Introduction118
- 2. NMR shielding constants and experiment120
- 3. Theoretical background122
- 4. Assessment of the exchange–correlation functionals129
- 5. The role of exact orbital exchange144
- 6. The role of multiplicative exchange–correlation potentials146
- 7. NMR shielding surfaces: rovibrational and isotope effects150
- 8. Intermolecular effects152
- 9. Recent developments in ab initio NMR methods157
- 10. Summary160
- Acknowledgements161
- References161
- Chapter 4. NMR Studies of lac Operator and lac Repressor169
- 1. Introduction170
- 2. NMR studies devoted to lac repressor free or lac operator free171
- 3. NMR structural studies of the lac repressor headpiece–lac operator complex178
- 4. NMR solution structure of the lac repressor headpiece–lac operator complex186
- 5. Conclusion203
- 6. PDB accession codes of structures deposited with the protein data bank204
- References205
- Chapter 5. Intramolecular Interactions of Polyethers and Polysulfides, Investigated by NMR, Ab Initi213
- 1. Introduction215
- 2. Methods217
- 3. Isotactic poly(propylene oxide) (PPO)218
- 4. Carbon-13 NMR chemical shifts of dimeric model compounds of PPO228
- 5. Poly(methylene sulfide) (PMS) and poly(methylene oxide) (PMO)236
- 6. Poly(ethylene sulfide) (PES) and poly(ethylene oxide) (PEO)246
- 7. Poly(propylene sulfide) (PPS)261
- 8. Concluding remarks270
- Acknowledgements272
- References273
- Appendices276
- Index281
Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicians to study the structure and dynamics of molecules. In recent years, no other technique has grown to such importance as NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied.
Annual Reports on NMR has established itself as a premier means for the specialist and nonspecialist alike to become familiar with new techniques and applications of NMR spectroscopy.
Volume 49 continues the tradition with contributions on: novel applications of dynamic NMR in organic chemistry; principles and unconventional aspects of NMR diffusometry; density functional theory and its application to NMR sheilding constants; NMR studies of lac operator lac repressor; and intramolecular interactions of polyethers and polysulphides, investigated by NMR, Ab Initio molecular orbital calculations and the rotational isomeric state scheme.
- Includes comprehensive review articles on NMR Spectroscopy
- NMR is used in all branches of science
- No other technique has grown to such importance as NMR Spectroscopy in recent years
Annual Reports on NMR has established itself as a premier means for the specialist and nonspecialist alike to become familiar with new techniques and applications of NMR spectroscopy.
Volume 49 continues the tradition with contributions on: novel applications of dynamic NMR in organic chemistry; principles and unconventional aspects of NMR diffusometry; density functional theory and its application to NMR sheilding constants; NMR studies of lac operator lac repressor; and intramolecular interactions of polyethers and polysulphides, investigated by NMR, Ab Initio molecular orbital calculations and the rotational isomeric state scheme.
- Includes comprehensive review articles on NMR Spectroscopy
- NMR is used in all branches of science
- No other technique has grown to such importance as NMR Spectroscopy in recent years