NMR Spectroscopy Explained Simplified Theory Applications and Examples for Organic Chemistry and Structural Biology 1st Edition by Jacobsen Neil ISBN 0471730965 978-0471730965
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Product details:
ISBN 10: 0471730965
ISBN 13: 978-0471730965
Author: Jacobsen Neil E.
NMR Spectroscopy Explained : Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology provides a fresh, practical guide to NMR for both students and practitioners, in a clearly written and non-mathematical format. It gives the reader an intermediate level theoretical basis for understanding laboratory applications, developing concepts gradually within the context of examples and useful experiments.
- Introduces students to modern NMR as applied to analysis of organic compounds.
- Presents material in a clear, conversational style that is appealing to students.
- Contains comprehensive coverage of how NMR experiments actually work.
- Combines basic ideas with practical implementation of the spectrometer.
- Provides an intermediate level theoretical basis for understanding laboratory experiments.
- Develops concepts gradually within the context of examples and useful experiments.
- Introduces the product operator formalism after introducing the simpler (but limited) vector model.
Table of contents:
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FUNDAMENTALS OF NMR SPECTROSCOPY IN LIQUIDS
1.1 Introduction to NMR Spectroscopy
1.2 Examples: NMR Spectroscopy of Oligosaccharides and Terpenoids
1.3 Typical Values of Chemical Shifts and Coupling Constants
1.4 Fundamental Concepts of NMR Spectroscopy -
INTERPRETATION OF PROTON (¹H) NMR SPECTRA
2.1 Assignment
2.2 Effect of B₀ Field Strength on the Spectrum
2.3 First-Order Splitting Patterns
2.4 The Use of ¹H–¹H Coupling Constants to Determine Stereochemistry and Conformation
2.5 Symmetry and Chirality in NMR
2.6 The Origin of the Chemical Shift
2.7 J Coupling to Other NMR-Active Nuclei
2.8 Non-First-Order Splitting Patterns: Strong Coupling
2.9 Magnetic Equivalence -
NMR HARDWARE AND SOFTWARE
3.1 Sample Preparation
3.2 Sample Insertion
3.3 The Deuterium Lock Feedback Loop
3.4 The Shim System
3.5 Tuning and Matching the Probe
3.6 NMR Data Acquisition and Acquisition Parameters
3.7 Noise and Dynamic Range
3.8 Special Topic: Oversampling and Digital Filtering
3.9 NMR Data Processing—Overview
3.10 The Fourier Transform
3.11 Data Manipulation Before the Fourier Transform
3.12 Data Manipulation After the Fourier Transform -
CARBON-13 (¹³C) NMR SPECTROSCOPY
4.1 Sensitivity of ¹³C
4.2 Splitting of ¹³C Signals
4.3 Decoupling
4.4 Heteronuclear Decoupling: ¹H Decoupled ¹³C Spectra
4.5 Decoupling Hardware
4.6 Decoupling Software: Parameters
4.7 The Nuclear Overhauser Effect (NOE)
4.8 Heteronuclear Decoupler Modes -
NMR RELAXATION—INVERSION-RECOVERY AND THE NUCLEAR OVERHAUSER EFFECT (NOE)
5.1 The Vector Model
5.2 One Spin in a Magnetic Field
5.3 A Large Population of Identical Spins: Net Magnetization
5.4 Coherence: Net Magnetization in the x–y Plane
5.5 Relaxation
5.6 Summary of the Vector Model
5.7 Molecular Tumbling and NMR Relaxation
5.8 Inversion-Recovery: Measurement of T₁ Values
5.9 Continuous-Wave Low-Power Irradiation of One Resonance
5.10 Homonuclear Decoupling
5.11 Presaturation of Solvent Resonance
5.12 The Homonuclear Nuclear Overhauser Effect (NOE)
5.13 Summary of the Nuclear Overhauser Effect -
THE SPIN ECHO AND THE ATTACHED PROTON TEST (APT)
6.1 The Rotating Frame of Reference
6.2 The Radio Frequency (RF) Pulse
6.3 The Effect of RF Pulses
6.4 Quadrature Detection Phase Cycling and the Receiver Phase
6.5 Chemical Shift Evolution
6.6 Scalar (J) Coupling Evolution
6.7 Examples of J-Coupling and Chemical Shift Evolution
6.8 The Attached Proton Test (APT)
6.9 The Spin Echo
6.10 The Heteronuclear Spin Echo: Controlling J-Coupling Evolution and Chemical Shift Evolution -
COHERENCE TRANSFER: INEPT AND DEPT
7.1 Net Magnetization
7.2 Magnetization Transfer
7.3 The Product Operator Formalism: Introduction
7.4 Single Spin Product Operators: Chemical Shift Evolution
7.5 Two-Spin Operators: J-Coupling Evolution and Antiphase Coherence
7.6 The Effect of RF Pulses on Product Operators
7.7 INEPT and the Transfer of Magnetization from ¹H to ¹³C
7.8 Selective Population Transfer (SPT) as a Way of Understanding INEPT Coherence Transfer
7.9 Phase Cycling in INEPT
7.10 Intermediate States in Coherence Transfer
7.11 Zero- and Double-Quantum Operators
7.12 Summary of Two-Spin Operators
7.13 Refocused INEPT: Adding Spectral Editing
7.14 DEPT: Distortionless Enhancement by Polarization Transfer
7.15 Product Operator Analysis of the DEPT Experiment -
SHAPED PULSES, PULSED FIELD GRADIENTS, AND SPIN LOCKS: SELECTIVE 1D NOE AND 1D TOCSY
8.1 Introducing Three New Pulse Sequence Tools
8.2 The Effect of Off-Resonance Pulses on Net Magnetization
8.3 The Excitation Profile for Rectangular Pulses
8.4 Selective Pulses and Shaped Pulses
8.5 Pulsed Field Gradients
8.6 Combining Shaped Pulses and Pulsed Field Gradients: “Excitation Sculpting”
8.7 Coherence Order: Using Gradients to Select a Coherence Pathway
8.8 Practical Aspects of Pulsed Field Gradients and Shaped Pulses
8.9 1D Transient NOE using DPFGSE
8.10 The Spin Lock
8.11 Selective 1D ROESY and 1D TOCSY
8.12 Selective 1D TOCSY using DPFGSE
8.13 RF Power Levels for Shaped Pulses and Spin Locks -
TWO-DIMENSIONAL NMR SPECTROSCOPY: HETCOR, COSY, AND TOCSY
9.1 Introduction to Two-Dimensional NMR
9.2 HETCOR: A 2D Experiment Created from the 1D INEPT Experiment
9.3 A General Overview of 2D NMR Experiments
9.4 2D Correlation Spectroscopy (COSY)
9.5 Understanding COSY with Product Operators
9.6 2D TOCSY (Total Correlation Spectroscopy)
9.7 Data Sampling in t₁ and the 2D Spectral Window -
ADVANCED NMR THEORY: NOESY AND DQF-COSY
10.1 Spin Kinetics: Derivation of the Rate Equation for Cross-Relaxation
10.2 Dynamic Processes and Chemical Exchange in NMR
10.3 2D NOESY and 2D ROESY
10.4 Expanding Our View of Coherence: Quantum Mechanics and Spherical Operators
10.5 Double-Quantum Filtered COSY (DQF-COSY)
10.6 Coherence Pathway Selection in NMR Experiments
10.7 The Density Matrix Representation of Spin States
10.8 The Hamiltonian Matrix: Strong Coupling and Ideal Isotropic (TOCSY) Mixing -
INVERSE HETERONUCLEAR 2D EXPERIMENTS: HSQC, HMQC, AND HMBC
11.1 Inverse Experiments: ¹H Observe with ¹³C Decoupling
11.2 General Appearance of Inverse 2D Spectra
11.3 Examples of One-Bond Inverse Correlation (HMQC and HSQC) Without ¹³C Decoupling
11.4 Examples of Edited ¹³C-Decoupled HSQC Spectra
11.5 Examples of HMBC Spectra
11.6 Structure Determination Using HSQC and HMBC
11.7 Understanding the HSQC Pulse Sequence
11.8 Understanding the HMQC Pulse Sequence
11.9 Understanding the Heteronuclear Multiple-Bond Correlation (HMBC) Pulse Sequence
11.10 Structure Determination by NMR—An Example -
BIOLOGICAL NMR SPECTROSCOPY
12.1 Applications of NMR in Biology
12.2 Size Limitations in Solution-State NMR
12.3 Hardware Requirements for Biological NMR
12.4 Sample Preparation and Water Suppression
12.5 ¹H Chemical Shifts of Peptides and Proteins
12.6 NOE Interactions Between One Residue and the Next Residue in the Sequence
12.7 Sequence-Specific Assignment Using Homonuclear 2D Spectra
12.8 Medium and Long-Range NOE Correlations
12.9 Calculation of 3D Structure Using NMR Restraints
12.10 ¹⁵N-Labeling and 3D NMR
12.11 Three-Dimensional NMR Pulse Sequences: 3D HSQC–TOCSY and 3D TOCSY–HSQC
12.12 Triple-Resonance NMR on Doubly-Labeled (¹⁵N, ¹³C) Proteins
12.13 New Techniques for Protein NMR: Residual Dipolar Couplings and Transverse Relaxation Optimized Spectroscopy (TROSY)
Appendix A: A PICTORIAL KEY TO NMR SPIN STATES
Appendix B: A SURVEY OF TWO-DIMENSIONAL NMR EXPERIMENTS
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Tags: Jacobsen Neil, NMR Spectroscopy, Explained Simplified, Applications and Examples