Modelling 1H NMR Spectra of Organic Compounds: Theory, Applications and NMR Prediction Software

Cover Page......Page 1
Title: Modelling 1H NMR Spectra of Organic Compounds: Theory, Applications and NMR Prediction Software......Page 4
ISBN 0470723017......Page 5
2 Interpretation of 1H NMR Coupling Patterns......Page 6
5 Modelling 1H Chemical Shifts, Aromatics......Page 7
7 Modelling 1H Chemical Shifts, Divalent Substituents......Page 8
8 1H Chemical Shifts and Structural Chemistry......Page 9
Index......Page 10
Preface......Page 11
Who should read this book?......Page 12
1.1 Historical Background......Page 13
1.2 Basic Theory of NMR......Page 15
1.3 The 1H Chemical Shift......Page 16
1.4 1H Substituent Chemical Shift (SCS)......Page 17
1.5 Long-range Effects on 1H Chemical Shifts......Page 21
1.6 Tables of 1H Chemical Shifts of Common Unsaturated and Saturated Cyclic Systems......Page 29
References......Page 32
2.1 Fine Structure due to HH Coupling......Page 35
2.2 The Analysis of NMR Spectra......Page 38
2.3 The Mechanism of Spin–Spin Coupling......Page 56
2.4 HF Couplings......Page 69
References......Page 75
3.1 Introduction......Page 79
3.2 Quantum Mechanical Calculations of 1H Chemical Shifts......Page 80
3.3 The Database Approach......Page 81
3.4 Semi-empirical Calculations......Page 82
3.5 Theory of the CHARGE Program......Page 84
References......Page 94
4.1 Introduction......Page 97
4.2 Alkane Chemical Shifts......Page 98
4.3 Alkene Chemical Shifts......Page 112
4.4 Alkyne Chemical Shifts......Page 128
4.5 Summary......Page 141
References......Page 142
5.1 Aromatic Hydrocarbons......Page 145
5.2 Heteroaromatics......Page 160
5.3 Summary......Page 178
References......Page 179
6.2 Fluorine Substituent Chemical Shifts......Page 181
6.3 Steric, Anisotropic and Electric Field Effects in Cl, Br and I SCSs......Page 191
6.4 Alcohols and Phenols......Page 211
6.5 Amines......Page 227
6.6 Cyanides......Page 236
6.7 Nitro Compounds......Page 245
6.8 Summary......Page 253
References......Page 254
7.2 Aldehydes and Ketones......Page 259
7.3 Esters......Page 275
7.4 Amides......Page 285
7.5 Steric and Electric Field Effects in Acyclic and Cyclic Ethers......Page 294
7.6 Sulfoxides and Sulfones......Page 302
7.7 Summary......Page 309
References......Page 310
8.1 Introduction......Page 315
8.2 Electronic Structure Calculations......Page 316
8.3 Molecular Mechanics Calculations......Page 318
8.4 Molecular Geometries and 1H Chemical Shift Calculations......Page 321
8.5 Rate Processes and NMR Spectra......Page 326
8.6 Solvent Effects......Page 334
8.7 Summary......Page 357
References......Page 358
9.1 Introduction......Page 361
9.2 A Step-by-Step Description of Calculating 1H NMR Spectra......Page 362
9.3 Automated Spectral Prediction Using the NMRPredict Software......Page 377
9.4 Concluding Remarks......Page 380
Index (with page links)......Page 381
Color Plates......Page 393