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Full Description
Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful and widely used techniques in chemical research for investigating structures and dynamics of molecules. Advanced methods can even be utilized for structure determinations of biopolymers, for example proteins or nucleic acids. NMR is also used in medicine for magnetic resonance imaging (MRI). The method is based on spectral lines of different atomic nuclei that are excited when a strong magnetic field and a radiofrequency transmitter are applied. The method is very sensitive to the features of molecular structure because also the neighboring atoms influence the signals from individual nuclei and this is
important for determining the 3D-structure of molecules.
This new edition of the popular classic has a clear style and a highly practical, mostly non-mathematical approach. Many examples are taken from organic and organometallic chemistry, making this book an invaluable guide to undergraduate and graduate students of organic chemistry, biochemistry, spectroscopy or physical chemistry, and to researchers using this well-established and extremely important technique. Problems and solutions are included.
Contents
Preface xv
1 Introduction 1
1.1 Literature 8
1.2 Units and Constants 9
Part I Basic Principles and Applications 11
2 The Physical Basis of the Nuclear Magnetic Resonance Experiment. Part I 13
2.1 The Quantum Mechanical Model for the Isolated Proton 13
2.2 Classical Description of the NMR Experiment 16
2.3 Experimental Verification of Quantized Angular Momentum and of the Resonance Equation 17
2.4 The NMR Experiment on Compact Matter and the Principle of the NMR Spectrometer 19
2.5 Magnetic Properties of Nuclei beyond the Proton 25
3 The Proton Magnetic Resonance Spectra of Organic Molecules - Chemical Shift and Spin-Spin Coupling 29
3.1 The Chemical Shift 29
3.2 Spin-Spin Coupling 41
4 General Experimental Aspects of Nuclear Magnetic Resonance Spectroscopy 67
4.1 Sample Preparation and Sample Tubes 67
4.2 Internal and External Standards; Solvent Effects 70
4.3 Tuning the Spectrometer 74
4.4 Increasing the Sensitivity 78
4.5 Measurement of Spectra at Different Temperatures 81
5 Proton Chemical Shifts and Spin-Spin Coupling Constants as Functions of Structure 85
5.1 Origin of Proton Chemical Shifts 86
5.2 Proton-Proton Spin-Spin Coupling and Chemical Structure 122
6 The Analysis of High-Resolution Nuclear Magnetic Resonance Spectra 149
6.1 Notation for Spin Systems 150
6.2 Quantum Mechanical Formalism 151
6.3 The Hamilton Operator for High-Resolution Nuclear Magnetic Resonance Spectroscopy 153
6.4 Calculation of Individual Spin Systems 155
6.5 Calculation of the Parameters Ν I and J Ij From the Experimental Spectrum 174
7 The Influence of Molecular Symmetry and Chirality on Proton Magnetic Resonance Spectra 211
7.1 Spectral Types and Structural Isomerism 211
7.2 Influence of Chirality on the NMR Spectrum 216
7.3 Analysis of Degenerate Spin Systems by Means of 13 C Satellites and H/D Substitution 226
Part II Advanced Methods and Applications 231
8 The Physical Basis of the Nuclear Magnetic Resonance Experiment. Part II: Pulse and Fourier-Transform NMR 233
8.1 The NMR Signal by Pulse Excitation 234
8.2 Relaxation Effects 239
8.3 Pulse Fourier-Transform (FT) NMR Spectroscopy 249
8.4 Experimental Aspects of Pulse Fourier-Transform Spectroscopy 254
8.5 Double Resonance Experiments 272
9 Two-Dimensional Nuclear Magnetic Resonance Spectroscopy 281
9.1 Principles of Two-Dimensional NMR Spectroscopy 281
9.2 The Spin Echo Experiment in Modern NMR Spectroscopy 285
9.3 Homonuclear Two-Dimensional Spin Echo Spectroscopy: Separation of the Parameters J and δ for Proton NMR Spectra 289
9.4 The COSY Experiment - Two-Dimensional 1 H, 1 H Shift Correlations 296
9.5 The Product Operator Formalism 309
9.6 Phase Cycles 322
9.7 Gradient Enhanced Spectroscopy 326
9.8 Universal Building Blocks for Pulse Sequences 329
9.9 Homonuclear Shift Correlation by Double Quantum Selection of AX Systems - the 2D-INADEQUATE Experiment 331
9.10 Single-Scan 2D NMR 336
10 More 1D and 2D NMR Experiments: the Nuclear Overhauser Effect - Polarization Transfer - Spin Lock Experiments - 3D NMR 341
10.1 The Overhauser Effect 341
10.2 Polarization Transfer Experiments 357
10.3 Rotating Frame Experiments 364
10.4 Multidimensional NMR Experiments 371
11 Carbon-13 Nuclear Magnetic Resonance Spectroscopy 377
11.1 Historical Development and the Most Important Areas of Application 378
11.2 Experimental Aspects of Carbon-13 Nuclear Magnetic Resonance Spectroscopy 381
11.3 Carbon-13 Chemical Shifts 407
11.4 Carbon-13 Spin-Spin Coupling Constants 420
11.5 Carbon-13 Spin-Lattice Relaxation Rates 428
12 Selected Heteronuclei 431
12.1 Semimetals and Non-metals with the Exception of Hydrogen and Carbon 435
12.2 Main Group Metals 462
12.3 Transition Metals 474
13 Influence of Dynamic Effects on Nuclear Magnetic Resonance Spectra 501
13.1 Exchange of Protons between Positions with Different Larmor Frequencies 501
13.2 Internal Dynamics of Organic Molecules 517
13.3 Intermolecular Exchange Processes 549
13.4 Line Broadening by Fast Relaxing Neighboring Nuclei 554
14 Nuclear Magnetic Resonance of Partially Oriented Molecules and Solid State NMR 557
14.1 Nuclear Magnetic Resonance of Partially Oriented Molecules 557
14.2 High-Resolution Solid State Nuclear Magnetic Resonance Spectroscopy 568
15 Selected Topics of Nuclear Magnetic Resonance Spectroscopy 591
15.1 Isotope Effects in Nuclear Magnetic Resonance 591
15.2 Nuclear Magnetic Resonance Spectroscopy of Paramagnetic Materials 597
15.3 Chemically Induced Dynamic Nuclear Polarization (CIDNP) 604
15.4 Diffusion-Controlled Nuclear Magnetic Resonance Spectroscopy - DOSY 612
15.5 Unconventional Methods for Sensitivity Enhancement - Hyperpolarization 617
15.6 Nuclear Magnetic Resonance in Biochemistry and Medicine 625
Appendix 649
References 673
Solutions for Exercises 675
Glossary 691
Index 695
