Organic Structure Determination Using 2-D NMR Spectroscopy

2nd Edition

A Problem-Based Approach

Authors: Jeffrey Simpson
Paperback ISBN: 9780123849700
eBook ISBN: 9780123849717
Imprint: Academic Press
Published Date: 30th December 2011
Page Count: 540
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Organic Structure Determination Using 2-D NMR Spectroscopy: A Problem-Based Approach, Second Edition, provides an introduction to the use of two-dimensional (2-D) nuclear magnetic resonance (NMR) spectroscopy to determine organic structure.

The book begins with a discussion of the NMR technique, while subsequent chapters cover instrumental considerations; data collection, processing, and plotting; chemical shifts; symmetry and topicity; through-bond effects; and through-space effects. The book also covers molecular dynamics; strategies for assigning resonances to atoms within a molecule; strategies for elucidating unknown molecular structures; simple and complex assignment problems; and simple and complex unknown problems. Each chapter includes problems that will enable readers to test their understanding of the material discussed.

Key Features

  • Presents strategies for assigning resonances to known structures and for deducing structures of unknown organic molecules based on their NMR spectra
  • Contains 30 known and 30 unknown structure determination problems
  • Features a supporting website from which instructors can download the structures of the unknowns in selected chapters, digital versions of all figures, and raw data sets for processing


This is a primary text for a course in NMR techniques, with the goal to learn to identify organic molecular structure.

Table of Contents



Preface to the First Edition

Chapter 1. Introduction

1.1. What Is Nuclear Magnetic Resonance?

1.2. Consequences of Nuclear Spin

1.3. Application of a Magnetic Field to a Nuclear Spin

1.4. Application of a Magnetic Field to an Ensemble of Nuclear Spins

1.5. Tipping the Net Magnetization Vector from Equilibrium

1.6. Signal Detection

1.7. The Chemical Shift

1.8. The 1-D NMR Spectrum

1.9. The 2-D NMR Spectrum

1.10. Information Content Available Using NMR Spectroscopy

Chapter 2. Instrumental Considerations

2.1. Sample Preparation

2.2. Locking

2.3. Shimming

2.4. Temperature Regulation

2.5. Modern NMR Instrument Architecture

2.6. Pulse Calibration

2.7. Sample Excitation and the Rotating Frame of Reference

2.8. Pulse Rolloff

2.9. Probe Variations

2.10. Analog Signal Detection

2.11. Signal Digitization

Chapter 3. Data Collection, Processing, and Plotting

3.1. Setting the Spectral Window

3.2. Determining the Optimal Wait (Delay) Between Scans

3.3. Setting the Acquisition Time

3.4. How Many Points to Acquire in a 1-D Spectrum

3.5. Zero Filling and Digital Resolution

3.6. Setting the Number of Points to Acquire in a 2-D Spectrum

3.7. Truncation Error and Apodization

3.8. The Relationship Between T2∗ and Observed Line Width

3.9. Resolution Enhancement

3.10. Forward Linear Prediction

3.11. Pulse Ringdown and Backward Linear Prediction

3.12. Phase Correction

3.13. Baseline Correction

3.14. Integration

3.15. Measurement of Chemical Shifts and J-Couplings

3.16. Data Representation

Chapter 4. 1H and 13C Chemical Shifts

4.1. The Nature of the Chemical Shift

4.2. Aliphatic Hydrocarbons



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© Academic Press 2012
Academic Press
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About the Author

Jeffrey Simpson

Affiliations and Expertise

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA


"I like [the book] a lot. Books that cover theory in depth AND lots of problems are (surprisingly) rare." --Steven M. Graham, St. John's University

"The abundance of problems and highly detailed glossary are especially noteworthy; the quality of the spectrum presentations is excellent [...] Overall organization works well, and the layout and other 'production values' are what one has long come to expect from [Academic Press]." --Barry Shapiro

"When trying to explain two-dimensional nuclear magnetic resonance (NMR) spectroscopy, one may strive to avoid two pitfalls: getting bogged down in the mathematics behind the technique, or skipping the mathematics altogether and by default making the technique a "magic box." In his book, Simpson (MIT) has nearly done the impossible, covering two-dimensional NMR without slipping into either of those problems. Starting off with the instrumental setups and working through topics such as pulse sequences and spectral interpretation, this book gives readers all that they will need to prepare, run, and interpret a 2-D NMR experiment. This work would be useful for anyone who is currently using 2-D NMR and is a must for newcomers to the technique. Simpson provides almost 100 spectra to interpret as exercises, which make this volume an ideal teaching tool for 2-D NMR spectroscopy. Summing Up: Essential. Upper-division undergraduate through professional collections." -- S. S. Mason, Mount Union College writing CHOICE April 2009

"This book achieves what it sets out in its title. It is a balanced text covering both theoretical and practical aspects of NMR spectroscopy. The first seven chapters give a comprehensive discussion of the relevant theories and practical considerations in the use of NMR spectroscopy for organic structure determination. The later chapters delve into strategies for organic structure determination and provide complex and simple assignment an