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Organic Structure Determination Using 2-D NMR Spectroscopy is a primary text for a course in NMR techniques, with the goal to learn to identify organic molecular structure. It presents strategies for assigning resonances to known structures and for deducing structures of unknown organic molecules based on their NMR spectra.
It contains 20 known and 20 unknown structure determination problems and 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. Many other books describe the methods used, but none offer a large number of problems. Instructors at universities and colleges are forced to cobble together problems from a wide range of sources. The fragmentary approach to assembling course materials has a negative impact on course continuity and thus adversely impacts student retention.
This book will stand as a single source to which instructors and students can go to obtain a comprehensive compendium of NMR problems of varying difficulty.
• Presents strategies for assigning resonances to known structures and for deducing structures of unknown organic molecules based on their NMR spectra
• Contains 20 known and 20 unknown structure determination problems
This is a primary text for a course in NMR techniques, with the goal to learn to identify organic molecular structure.
PART I: Background and Methods
Chapter 1: Introduction What is NMR? Consequences of Nuclear Spin Application of a Magnetic Field to a Single Nuclear Spin Application of a Magnetic Field to an Ensemble of Nuclear Spins Tipping the Net Magnetization Vector from Equilibrium Signal Detection The Chemical Shift The 1-D NMR Spectrum The 2-D NMR Spectrum Information Content Available Using NMR
Chapter 2: Instrumental Considerations Sample Preparation Locking Shimming Temperature Regulation Modern NMR Instrument Architecture Pulse Calibration Sample Excitation and the Rotating Frame of Reference Pulse Rolloff Probe Variations Analog Signal Detection Signal Digitization
Chapter 3: Data Collection, Processing, and Plotting Setting the Spectral Window Determining the Optimal Wait Between Scans Setting the Acquisition Time How Many Points to Acquire in a 1-D Spectrum Zero Filling and Digital Resolution Setting the Number of Points to Acquire in a 2-D Spectrum Truncation Error and Apodization The Relationship Between T2* and Observed Line Width Resolution Enhancement Forward Linear Prediction Pulse Ringdown and Backward Linear Prediction Phase Correction Baseline Correction Integration Measurement of Chemical Shifts and J-Couplings Data Representation
Chapter 4: 1H and 13C Chemical Shifts The Nature of the Chemical Shift Aliphatic Hydrocarbons Saturated, Cyclic Hydrocarbons Olefinic Hydrocarbons Acetylenic Hydrocarbons Aromatic Hydrocarbons Heteroatom Effects
Chapter 5: Symmetry and Topicity Homotopicity Enantiotopicity Diastereotopicity Chemical Equivalence Magnetic Equivalence
Chapter 6: Through-Bond Effects: Spin-Spin (J) Coupling Origin of J-Coupling Skewing of the Intensity of Multiplets Prediction of First-Order Multiplets The Karplus Relationship for Spins Separated by Three Bonds The Karplus Relationship for Spins Separated by Two Bonds Long Range J-Coupling Decoupling Methods One-Dimensional Experiments Utilizing J-Couplings Two-Dimensional Experiments Utilizing J-Couplings
Chapter 7: Through-Space Effects: the Nuclear Overhauser Effect (NOE) The Dipolar Relaxation Pathway The Energetics of an Isolated Heteronuclear Two-Spin System The Spectral Density Function Decoupling One of the Spins in a Heteronuclear Two-Spin System Rapid Relaxation via the Double Quantum Pathway A One-Dimensional Experiment Utilizing the NOE Two-Dimensional Experiments Utilizing the NOE
Chapter 8: Molecular Dynamics Relaxation Rapid Chemical Exchange Slow Chemical Exchange Intermediate Chemical Exchange Two-Dimensional Experiments that Show Exchange
Chapter 9: Strategies for Assigning Molecules Prediction of Chemical Shifts Prediction of Integrals and Intensities Prediction of 1H Multiplets Good Bookkeeping Practices Assigning 1H Resonances on the Basis of Chemical Shifts Assigning 1H Resonances on the Basis of Multiplicities Assigning 1H Resonances on the Basis of the gCOSY Spectrum The Best Way to Read a 2-D gCOSY Spectrum Assigning 13C Resonances on the Basis of Chemical Shifts Pairing 1H and 13C Shifts By Using the HSQC/HMQC Spectrum Assignment of Non-Protonated 13C’s on the Basis of the HMBC Spectrum
Chapter 10: Strategies for Elucidating Unknown Molecular Structures Initial Inspection of the One-Dimensional Spectra Good Accounting Practices Identification of Entry Points Completion of Assignments
PART II: Problems
Chapter 11 Simple Assignment Problems
Chapter 12: Complex Assignment Problems
Chapter 13: Simple Unknown Problems
Chapter 14: Complex Unknown Problems
- No. of pages:
- © Academic Press 2008
- 10th July 2008
- Academic Press
- eBook ISBN:
Jeffrey H Simpson, PhD, was Director of the Instrumentation Facility in the Department of Chemistry at M.I.T. from 2006 to 2017. Dr. Simpson’s career in NMR/instrumentation research and instruction spans 20 years, and he has authored an introductory text on the subject of NMR as well as publishing a number of peer-reviewed articles. He is one of the Founding Members of the New England NMR Society and served as VP from its inception to 2017. He currently is a faculty member in the Department of Chemistry at the University of Richmond.
Department of Chemistry, University of Richmond, USA
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
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