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2011-09-02 09:09 |
Organic Structure Determination Using 2-D NMR Spectroscopy——A Problem-Based Approach By Jeffrey H. Simpson
Table of Contents 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 og 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
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