Modelling 1H NMR Spectra of Organic Compounds
Theory, Applications and NMR Prediction Software
(Sprache: Englisch)
* Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra
* Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR...
* Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR...
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Klappentext zu „Modelling 1H NMR Spectra of Organic Compounds “
* Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra* Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available
* Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra
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.
Inhaltsverzeichnis zu „Modelling 1H NMR Spectra of Organic Compounds “
PrefaceChapter 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
... mehr
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.
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.
... weniger
Bibliographische Angaben
- Autoren: Raymond Abraham , Mehdi Mobli
- 2008, 1. Auflage, 400 Seiten, Maße: 17,6 x 25,4 cm, Gebunden, Englisch
- Verlag: Wiley & Sons
- ISBN-10: 0470723017
- ISBN-13: 9780470723012
- Erscheinungsdatum: 07.11.2008
Sprache:
Englisch
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