NMR of Paramagnetic Molecules

NMR of Paramagnetic Molecules

Principles and Applications

1st Edition - January 28, 1973

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  • Editors: G. N. La Mar, W. Dew. Horrocks, R. H. Holm
  • eBook ISBN: 9781483272450

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NMR of Paramagnetic Molecules: Principles and Applications is a compendium of papers that discusses the physical principles behind the technique of nuclear magnetic resonance, as well as, evaluates the scope and limitation of the applications of NMR in chemistry and biology. These papers emphasize the applications of the technique in chemistry and biochemistry where it widely used, particularlyon NMR experiments in the liquid state. Some papers describe the theoretical factors governing the resonance position and linewidth, and then also interpret magnetic resonance parameters in terms of electronic structure. Another paper investigates the gap between the mathematical complexities of earlier experiments and the operational aspects of chemical information from the spectra. Examples show studies in biochemical molecules and process in events where contact interactions are present either as a result of intrinsic molecular paramagnetism or are just induced through the addition of suitable paramagnetic probes. One paper presents the definitive and controversial results involving stereochemistry and deuterium NMR. This collection of papers will prove useful for nuclear physicists, researchers, and academicians in the field of nuclear physics.

Table of Contents

  • List of Contributors


    1. The Paramagnetic Shift

    I. Introduction

    II. High-Resolution Nuclear Magnetic Resonance in Diamagnetic Systems

    III. Electron Paramagnetic Resonance in the Hydrogen Atom

    IV. High-Resolution Nuclear Magnetic Resonance in a Simple Paramagnetic System

    V. General Treatment of High-Resolution Nuclear Magnetic Resonance Shifts in Paramagnetic Systems

    VI. Application of the General Theory

    VII. Other Factors Affecting the Paramagnetic Shift

    VIII. Summary

    Appendix: Density Matrix Theory


    2. The Paramagnetic Linewidth

    I. Introduction

    II. Magnetic Relaxation and the NMR Line Shape

    III. Mechanisms of Nuclear Spin-Lattice Relaxation

    IV. Electron-Spin Relaxation


    3. Spin Delocalization and Electronic Structure

    I. Introduction

    II. Spin Density and Electron Correlation

    III. Hyperfine Coupling Constants and Spin Density

    IV. Spin Delocalization and Spin Polarization

    V. Metal-Ligand Covalency


    4. Analysis of Isotropic Shifts

    I. Introduction

    II. Determination of the Origin of Observed Shifts

    III. Characterization of Contact Shifts by Quantum Mechanical Models


    5. Spin Distribution in Organic Ligands

    I. Introduction

    II. Qualitative Applications of Ligand Spin Density Measurements

    III. The Quantitative Assessment of Spin Density Distributions

    IV. The Effect of Other Ligands on Spin Density Distributions

    V. Conclusion


    6. Spin Distribution in Organometallic Compounds

    I. Introduction

    II. Bis-π-Cyclopentadienyl Complexes: Results

    III. Discussion of Bis-π-Cyclopentadienyl Complexes

    IV. Bis-Arene Organometallics: Results

    V. Discussion of Bis-Arene Organometallics

    VI. Contact Shifts of Other Organometallics

    VII. Conclusions


    7. Stereochemistry and Structural and Electronic Equilibria

    I. Introduction

    II. Stereochemistry and Structural Equilibria

    III. Spin Equilibria



    8. Dynamics of Intramolecular Rearrangements

    I. Introduction

    II. Metal-Centered Rearrangements

    III. Ligand-Centered Rearrangements


    9. Solvation and the Second Coordination Sphere

    I. Introduction

    II. Theory

    III. Applications


    10. Novel Structural Studies in Solution

    I. Introduction

    II. Ion Pairing in Solution

    III. Orbital Ground State Symmetry


    11. Biological Applications

    I. Introduction

    II. PMR Characteristics of Proteins

    III. Contact Shifts Induced by Extrinsic Ions

    IV. Heme Proteins

    V. Iron-Sulfur Proteins

    VI. Conclusions


    12. Lanthanide Shift Reagents and Other Analytical Applications

    I. Introduction

    II. Lanthanide Shift Reagents

    III. Spin Decoupling and Relaxation Enhancement

    IV. Determination of Relative Stability Constants


    13. Lanthanide and Actinide Complexes

    I. Introduction

    II. Important General Features of the Electronic Structure of fn Systems

    III. Experimental Results

    IV. The Origin of the Pure Fermi Contact Contributions


    14. Nuclei Other Than Protons

    I. Introduction—Scope and General Overview

    II. Distinctive Features of Heteronuclear NMR

    III. Survey of Experimental Results



    15. NMR Studies of Organic Radicals

    I. Introduction

    II. Kinetics of Reactions Involving Diamagnetic and Paramagnetic Molecules

    III. Hyperfine Coupling Constants from NMR Spectra

    IV. NMR of Polyradicals

    V. Radical-Solvent Interactions


    16. Some Notes Added in Proof

    I. Introduction

    II. Analysis of Isotropic Shifts

    III. Stereochemistry

    IV. Intramolecular Rearrangements

    V. Biological Applications

    VI. Shift Reagents and Analytical Applications

    VII. Deuterium NMR


    Author Index

    Subject Index

Product details

  • No. of pages: 694
  • Language: English
  • Copyright: © Academic Press 1973
  • Published: January 28, 1973
  • Imprint: Academic Press
  • eBook ISBN: 9781483272450

About the Editors

G. N. La Mar

W. Dew. Horrocks

R. H. Holm

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