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 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 Problems for Chapter One Chapter 2: Instrumental Considerations 2.1 Sample Preparation 2.1.1 NMR Tube Selection 2.1.2 Sample Purity 2.1.3 Solvent Selection 2.1.4 Cleaning NMR Tubes Prior to Use or Reuse 2.1.5 Drying NMR Tubes 2.1.6 Sample Mixing 2.1.7 Sample Volume 2.1.8 Solute Concentration 2.1.9 Optimal Solute Concentration 2.1.10 Minimizing Sample Degradation for Air- and Water-Sensitive Compounds 2.2 Locking 2.3 Shimming 2.4 Temperature Regulation 2.5 Modern NMR Instrument Architecture 2.5.1 Generation of RF and its Delivery to the NMR Probe 2.5.2 Probe Tuning 2.5.3 When to Tune the NMR Probe and Calibrate RF Pulses 2.5.4 RF Filtering 2.6 Pulse Calibration 2.7 Sample Excitation and the Rotating Frame of Reference 2.8 Pulse Rolloff 2.9 Probe Variations 2.9.1 Small-Volume NMR Probes 2.9.2 Flow-Through NMR Probes 2.9.3 Cryogenically Cooled Probes 2.9.4 Probe Sizes (Diameter of Recommended NMR Tube) 2.9.5 Normal Versus Inverse Coil Configurations in NMR Probes 2.10 Analog Signal Detection 2.11 Signal Digitization Problems for Chapter Two References Chapter 3: Data Collection, Processing, and Plotting 3.1 Setting the S


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© 2012
Academic Press
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"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