Analysis of NMR Spectra

I. Principles of NMR Spectroscopy.- I.1. The Magnetic Resonance Phenomenon.- a) Nuclear Moments.- b) Magnetic Spin States and Energy Levels.- c) The Magnetic Resonance Condition.- d) The Larmor Precession.- e) Experimental Aspects.- I.2. Chemical Shifts.- a) The Screening Constant ?.- b) Chemical Shift Scales (? and ?).- I.3. Spin Coupling Constants.- I.4. Intensities.- II. Some Basic Concepts.- II. 1. Groups of Equivalent Spins.- a) Definitions of Equivalence Groupings.- II.2. Time Averaging Phenomena.- a) General Effects of Time-Dependent Interactions.- b) Limiting Cases of Very Slow and Very Rapid Rates.- II.3. The Energy Level and Transition Diagram.- II.4. Strong and Weak Coupling. Nomenclature.- a) Basic Ideas.- b) Weak Coupling in a Simple Spin System.- c) Weak Coupling in a General Case. The Concepts of Basic Groups and Basic Multiplets.- d) The Magnetic Quantum Numbers of Groups of Spins.- e) Notations for Spin Systems.- f) Rules for Establishing the Occurrence of Weak Coupling.- II.5. Invariants in NMR Spectra.- a) The Spectral Moments.- III. Miscellaneous Aids for Spectral Assignment.- III.1. The Need for Additional Information.- III.2. The Effects of a Strong Stimulating Field.- III.3. Controlled Variations of the Larmor Frequencies.- III.4. Double Resonance Methods.- a) Basic Concepts of Double Resonance.- b) Spin Decoupling.- c) Double Resonance Methods Based on Population Transfer.- d) Spin Tickling.- IV. Instant Analysis of NMR Spectra.- IV. 1. Simple First Order Spectra.- a) Second Order Effects in Near First Order Spectra.- b) Accuracies of First Order Estimates in AnXm Spin Systems.- IV.2. The Two-Spin System AB.- a) The General Structure of an AB Spectrum.- b) Expressions for the NMR Parameters.- c) Limiting Cases of AX and A2.- d) Summary.- IV.3. Deceptive Simplicity.- a) Definition of Deceptive Simplicity.- b) Apparent Magnetic Equivalence.- c) Some Aids in Overcoming Deceptive Simplicity.- IV.4. The Three-Spin System ABX.- a) The Energy-Level Diagram of an ABX Spin System *.- b) The Concept of Effective Larmor Frequencies.- c) Effective Larmor Frequencies in the AJBX Spin System.- d) Analysis of Observed ABX Spectra.- e) Basic Structure of an ABX Spectrum.- f) Step-by-step Analysis of an ABX Spectrum.- g) Analysis of an Artificial ABX Spectrum.- h) Degeneracies in ABX Spectra.- IV.5. Generalization of the ABX Analysis Method: ABPX, ABX n etc.- a) The Method of Effective Larmor Frequencies.- b) Basic Structure of an ABX3 Spectrum.- c) Basic Structure of an ABX2 Spectrum.- d) Basic Structure of an ABPX Spin System.- e) Analysis Procedure for an ABPX Spectrum.- IV.6. Magnetic Equivalence and Composite Particles.- a) The Composite Particle Concept.- b) Subspectra Based on the Composite Particle Concept.- IV.7. Spectra Characterized by One Spin-coupling Constant: AnBm.- a) The Structure of A nBm Spectra.- b) The A2B Spin System.- c) The A3B Spin System.- d) The A4B Spin System.- e) The A2B2 Spin System.- f) The A3B2 Spin System.- IV.8. The Structure of AnBmXp Spectra.- IV. 9. The Symmetrical Four-Spin Systems AA'XX' and AA'BB'.- a.) The Energy Level and Transition Diagram.- b.) The AA'XX' Spin System.- c.) Analysis of AA'XX'Spectra.- d.) The Structure of AA'BB'Spectra.- e.) Analysis of AA'BB' Spectra.- f.) Typical Examples of AA'BB' Spin Systems in Proton Magnetic Resonance.- V. Quantum Mechanical Formalism.- V. 1. Introduction to the Quantum Mechanical Description of Spin Systems.- V.2. Quantum Mechanical Calculation of NMR Spectra.- a.) The NMR Spin Hamiltonian.- b.) The Transition Matrix Elements and Relative Intensities.- c) An Example: The AB Spin System.- d) The Choice of Basic Functions; the Uses of Symmetry.- e) An Example: The AB2 Spin System.- f) Rules for Evaluating Matrix Elements.- g) The ABC and ABX Spin Systems.- h) Two Examples: The AA'XX'and AA'BB' Spin Systems.- V. 3. Iterative and Least Squares Fit Procedures.- VI. Historical Notes and Suggestions for Further Reading.- Appendix A: Sign Ambiguities in ABPX Spectra.- References.