NMR is an invaluable tool in understanding protein and nucleic acid structure and function. Written by renowned experts in the field of NMR prediction and software development, Modelling 1H NMR Spectra of Organic Compounds examines one of the best, fastest, and most applicable pieces of NMR prediction software available. The included CD allows access to a manageable and accurate software package without the blackbox features of others. This volume provides a theoretical introduction to graduate scientists, researchers, and industrial scientists toward the understanding of the assignment of 1H NMR spectra.
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Preface.
Chapter 1: Introduction to 1H NMR.
1.1 Historical background.
1.2 Basic Theory.
1.3 The 1H chemical shift.
1.4. 1H Substituent chemical shifts (SCS).
1.5 Long range effects on 1H chemical shifts.
1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems.
Chapter 2: Interpretation of 1H NMR coupling patterns.
2.1 Fine Structure due to HH coupling.
2.2 The Analysis of NMR Spectra.
2.3. The Mechanism of Spin-Spin Coupling.
2.4. HF Couplings.
Chapter 3: Methods of Predicting 1H Chemical Shifts.
3.1. Quantum mechanical calculations of 1H Chemical shifts.
3.2. The Data Base Approach, the Hose code.
3.3. Semi-empirical calculations,.
3.4. Theory of the CHARGE program,.
Chapter 4: Modelling 1H Chemical Shifts, Alkanes,Alkenes and Alkynes.
4.1. Alkanes.
a) Acyclic alkanes.
b) Cyclic Alkanes.
c) Methyl Cycloalkanes.
d) Androstane.
e) Chemical Shift contributions in Cyclohexane.
4.2 Alkenes.
a) Acyclic alkenes.
b) Monocyclic alkenes.
c) Aromatic alkenes.
d) Norbornenes and bicyclooctenes.
e) Pinenes.
f) Conclusions.
4.3.Alkynes.
4.4. Summary.
Chapter 5: MODELLING 1H CHEMICAL SHIFTS, Aromatics.
5.1 Aromatic Hydrocarbons.
a) Condensed aromatics.
b) Cyclophanes.
c)Substituted Benzenes.
5.2. Heteroaromatics.
a) Furans, thiophenes and pyrroles.
b) Indoles,quinolines ans isoquinolines.
c) Diazabenzenes and azoles.
5.3. Summary.
Chapter 6: MODELLING 1H CHEMICAL SHIFTS, Mono valent Substituents.
6.1. Flourocompounds.
6.2. Steric,Anisotropic and Electric Field Effects in Chloro,bromo and Iodo SCS.
6.3. Hydroxy Compounds.
6.4. Amines.
6.5. Cyanides.
6.6. Nitro Compounds.
6.7. Summary.
Chapter 7: MODELLING 1H CHEMICAL SHIFTS, Divalent Substituents.
7.1. Aldehydes and Ketones.
a) Observed vs Calculated shifts.
a). Keto-enol tautomerism in anthrone.
7.2. Esters.
7.3 Amides.
7.4. Ethers.
7.5. Sulfoxides, sulfones, sulphites.
7.6. Summary.
Chapter 8: 1H CHEMICAL SHIFTS AND STRUCTURAL CHEMISTRY.
8.1. Electronic Structure Calculations.
8.2. Molecular Mechanics Calculations.
8.3. Molecular Geometries and 1H Chemical Shifts.
8.4. Rate Processes and NMR Spectra.
8.5. Solvent Effects.
8.6. Summary.
Chapter 9: Strategies for 1H NMR prediction.
9.1. Calculating 1H NMR spectra.
9.2. Automated spectral prediction, NMRPredict.
Appendix 1. The observed vs calculated 1H NMR chemical shifts of ca 1000 spectra.
Appendix 2. The observed vs calculated 1H NMR chemical shifts of 113 Substituted Benzenes.
Appendix 3. The observed vs calculated 1H NMR chemical shifts of 65 Substituted Pyridines.