Essential Practical NMR for Organic Chemistry

A pragmatic and accessible text advocating an ordered approach to gathering and interpreting NMR data.
The strength of NMR, particularly in the small organic molecule area, lies in the fact that it is very information rich but ironically, this very high density of information can itself cause confusion. This informal guide advocates an ordered approach to make sense of this data. The authors describe the use of NMR spectroscopy for dealing with problems of small organic molecule structural elucidation, and assist the reader to select the right experiment to interpret the results correctly. The main focus of the text is firmly rooted in problem solving strategy and interpretation; however some relevant aspects of NMR theory are discussed, as well as data acquisition and processing strategy.
Chapters include:Preparing the SampleSpectrum AcquisitionProcessingInterpreting Your SpectrumCarbon–13 NMR SpectroscopyQuantificationSafetySoftware
This book contains useful information for anyone involved in using NMR as a tool for solving structural problems. It is particularly useful for chemists who have to run and look at their own NMR spectra and for anyone who has been working in small molecule NMR for a relatively short time. In addition, it will be relevant to undergraduate and post–graduate organic chemistry students and industrial organic chemists who need to interpret their own spectra.

Spis treści:
Introduction.
1 Getting Started.
The Technique.
Instrumentation.
CW Systems.
FT Systems.
Origin of the Chemical Shift.
Origin of "Splitting".
Integration.
2 Preparing the Sample.
How much sample do I need?
Solvent Selection.
Deutero Chloroform (CDCl3).
Deutero Dimethyl Sulfoxide (DMSO).
Deutero Methanol (CD3OD).
Deutero water (D2O).
Deutero Benzene (C6D6).
Carbon Tetrachloride (CCl4).
Trifluoroacetic acid (CF3 COOH).
Using Mixed Solvents.
Spectrum Referencing (Proton NMR).
Sample Preparation.
Filtration.
3 Spectrum Acquisition.
Number of Transients.
Number of Points.
Spectral Width.
Acquisition Time.
Pulse Width.
Relaxation Delay.
Number of Increments.
Shimming.
Tuning and Matching.
Frequency Lock.
Run unlocked.
Internal lock.
External lock.
To Spin or Not to Spin.
4 Processing.
Introduction.
Zero–Filling and Linear Prediction.
Apodization.
Fourier Transformation.
Phase Correction.
Baseline Correction.
Integration.
Referencing.
Peak Picking.
5 Interpreting Your Spectrum.
Common Solvents and Impurities.
Group 1 – Exchangeables and Aldehydes.
Group 2 – Aromatic and Heterocyclic Protons.
Monosubstituted Benzene Rings.
Multisubstituted Benzene Rings.
Heterocyclic Ring Systems (Unsaturated) and polycyclic aromatic systems.
Group 3 – Double and Triple Bonds.
Group 4 – Alkyl Protons.
6 Delving Deeper.
Chiral centres.
Enantiotopic and Diastereotopic Protons.
Molecular Anisotropy.
Accidental Equivalence.
Restricted Rotation.
Heteronuclear Coupling.
Coupling between protons and 13C.
Coupling between protons and 19F.
Coupling between protons and 31P.
Coupling between 1H and other heteroatoms.
Cyclic Compounds and the Karplus Curve.
Salts, Free Bases and Zwitterions.
7 Further Elucidation Techniques – Part 1.
Chemical Techniques.
Deuteration.
Basification and Acidification.
Changing Solvents.
Trifluoroacetylation.
Lanthanide Shift Reagents.
Chiral Resolving Agents.
8 Further Elucidation Techniques – Part 2.
Instrumental Techniques.
Spin–Decoupling (homonuclear, 1–D).
COSY (Correlated Spectroscopy).
TOCSY (Total Correlation Spectroscopy) 1&2–D.
The Nuclear Overhauser Effect (NOE) and Associated Techniques.
9 Carbon–13 NMR Spectroscopy.
General Principles and 1–D 13C.
2–D Proton–Carbon (Single Bond) Correlated Spectroscopy.
2–D Proton–Carbon (Multiple Bond) Correlated Spectroscopy.
Piecing It All Together.
Choosing the Right Tool.
10 Some of the Other Tools.
HPLC–NMR.
Flow NMR.
Solvent Suppression.
MAS (Magic Angle Spinning) NMR.
Other 2–D Techniques.
INADEQUATE.
J–Resolved.
DOSY.
3–D Techniques.
11 Some of the Other Nuclei.
12 Quantification.
Introduction.
Relative Quantification.
Absolute Quantification.
Internal Standards.
External Standards.
Electronic Reference (ERETIC).
QUANTAS.
Things to Watch Out For.
Conclusion.
13 Safety.
Magnetic Fields.
Cryogens.
Sample–Related Injuries.
14 Software.
Acquisition Software.
Processing Software.
Prediction and Simulation Software.
13C Prediction.
1H Prediction.
Incremental Approaches.
HOSE Code Databases.
Semi–empirical approaches.
Ab initio approaches.
Simulation.
Structural Verification Software.
Structural Elucidation Software.
15 Problems.
Hints.
Answers.
Glossary.
Index.

Okładka tylna:
A pragmatic and accessible text advocating an ordered approach to gathering and interpreting NMR data.
The strength of NMR, particularly in the small organic molecule area, lies in the fact that it is very information rich but ironically, this very high density of information can itself cause confusion. This informal guide advocates an ordered approach to make sense of this data. The authors describe the use of NMR spectroscopy for dealing with problems of small organic molecule structural elucidation, and assist the reader to select the right experiment to interpret the results correctly. The main focus of the text is fir mly rooted in problem solving strategy and interpretation; however some relevant aspects of NMR theory are discussed, as well as data acquisition and processing strategy.
Chapters include:Preparing the SampleSpectrum AcquisitionProcessingInterpreting Your SpectrumCarbon–13 NMR SpectroscopyQuantificationSafetySoftware
This book contains useful information for anyone involved in using NMR as a tool for solving structural problems. It is particularly useful for chemists who have to run and look at their own NMR spectra and for anyone who has been working in small molecule NMR for a relatively short time. In addition, it will be relevant to undergraduate and post–graduate organic chemistry students and industrial organic chemists who need to interpret their own spectra.