Annual Reports on NMR Spectroscopy (eBook)

Front cover 1
Annual Reports on NMR Spectroscopy Volume 67 5
Copyright page 6
Contents 7
Contributors 10
Preface 12
Chapter 1. Relativistic Computations of NMR Parameters from First Principles: Theory and Applications 14
1. Introduction 15
2. Relativistic Methods for NMR Computations 17
3. Benchmark Data and Case Studies 45
4. Concluding Remarks 100
Acknowledgments 100
References 100
Chapter 2. Applications of Silicon-Carbon Coupling Constants 110
1. Experimental Methods 111
2. Couplings-Results 124
Acknowledgments 149
References 149
Appendices 154
Chapter 3. 1D Double Quantum Filter NMR Studies 278
1. Introduction and General Principles 279
2. Implementation of DQF Experiments 285
3. Applications of DQF Experiments 310
4. Conclusions 338
Acknowledgments 338
References 338
Chapter 4. Analyses of Proton NMR Spectra of Strongly and Weakly Dipolar Coupled Spins: Special Emphasis on Spectral Simplification, Chiral Discrimination, and Discerning of Degenerate Transitions 344
1. Introduction 346
2. Molecules Aligned in the Liquid Crystalline Phase 347
3. Analyses of the Spectra 355
4. Techniques to Aid the Analyses of the Complex 1H NMR Spectra 358
5. Analyses of Complex 1H NMR Spectra of Weakly Dipolar Coupled Spins 376
6. NMR Studies of Chiral Molecules 380
7. Existing NMR Experiments for Chiral Discrimination 382
8. Double Quantum Selective Refocusing (DQSERF): A Novel Concept 388
9. Spin State Selective Coherence Transfer: A Novel Conceptual Development of Methodology 399
10. Binuclear Spin State Selection for Chiral Discrimination 408
11. Single Quantum Spin Selective Correlation: A Method for Chiral Discrimination and Achieving Incredible Resolution 415
12. Band Selective Small Flip Angle COSY (BASE-beta-COSY) 424
13. Conclusions 430
References 432