NMR of Paramagnetic Molecules

NMR of Paramagnetic Molecules

Applications to Metallobiomolecules and Models

2nd Edition - September 15, 2016

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  • Authors: Ivano Bertini, Claudio Luchinat, Giacomo Parigi, Enrico Ravera
  • Hardcover ISBN: 9780444634368
  • eBook ISBN: 9780444634481

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NMR of Paramagnetic Molecules: Applications to Metallobiomolecules and Models, Second Edition is a self-contained, comprehensive reference for chemists, physicists, and life scientists whose research involves analyzing paramagnetic compounds. Since the previous edition of this book was published, there have been many advancements in the field of paramagnetic NMR spectroscopy. This completely updated and expanded edition contains the latest fundamental theory and methods for mastery of this analytical technique. Users will learn how to interpret the NMR spectra of paramagnetic molecules, improve experimental techniques, and strengthen their understanding of the underlying theory and applications.

Key Features

  • Reflects all advances in the field in a completely updated new edition
  • Presents new material on self-orientation residual dipolar couplings, solid state NMR, dynamic nuclear polarization, and paramagnetic restraints for structure calculations
  • Includes information relevant to paramagnetic molecules, metallobiomolecules, paramagnetic compounds, and paramagnetic NMR spectroscopy
  • Presents specific examples of paramagnetic inorganic species and experimental techniques for structure characterization


Chemists (analytical, physical, organic, inorganic); structural biologists/life scientists; physicists; advanced students in these areas

Table of Contents

    • Preface
    • Chapter 1: Introduction
      • 1.1. Magnetic moments and magnetic fields
      • 1.2. About the spin moments
      • 1.3. Something more about the nuclear spin
      • 1.4. A lot more about the electron spin
      • 1.5. About the energies
      • 1.6. Magnetization and magnetic susceptibility
      • 1.7. The nuclear magnetic resonance experiment
    • Chapter 2: The hyperfine shift
      • 2.1. Nuclear hyperfine shift and relaxation
      • 2.2. The magnetic nucleus–unpaired electron interaction: the hyperfine shift
      • 2.3. Shift and spin patterns for protons and deuterons in solution
      • 2.4. Proton hyperfine coupling and conformation
      • 2.5. The origin of the shifts in heteronuclei
      • 2.6. When is metal-centered pseudocontact shift expected?
      • 2.7. Attempts to separate contact and pseudocontact shifts
      • 2.8. Prediction of hyperfine shifts
    • Chapter 3: The effect of partial orientation: residual dipolar couplings
      • 3.1. Partial orientation effects on nucleus-nucleus dipolar coupling
      • 3.2. The magnetic field induced order
      • 3.3. Paramagnetic metal ions and residual dipolar couplings
      • 3.4. Residual dipolar couplings in the presence of diamagnetic and paramagnetic anisotropy
      • 3.5. Partial orientation effects on the dipolar and contact shifts
    • Chapter 4: Relaxation
      • 4.1. Introduction
      • 4.2. The correlation time
      • 4.3. Electron relaxation
      • 4.4. Nuclear relaxation due to dipolar coupling with unpaired electrons
      • 4.5. Nuclear relaxation due to contact coupling with unpaired electrons
      • 4.6. Curie nuclear spin relaxation
      • 4.7. Further electronic effects on nuclear relaxation
      • 4.8. A comparison of dipolar, contact, and Curie nuclear spin relaxation
      • 4.9. Cross correlation effects
      • 4.10. Nuclear parameters and relaxation
      • 4.11. The effect of temperature on the electron-nucleus spin interaction
      • 4.12. Stable free radicals
      • 4.13. Redfield limit and beyond
      • 4.14. The nuclear Overhauser effect
      • 4.15. Overhauser DNP
    • Chapter 5: High resolution solid-state NMR in paramagnetic molecules
      • 5.1. Nuclear interactions in solid-state NMR: static and MAS
      • 5.2. NMR spectra of paramagnetic complexes in the solid state
    • Chapter 6: Chemical exchange, chemical equilibria, and dynamics
      • 6.1. Introduction
      • 6.2. A pictorial view of chemical exchange
      • 6.3. NMR parameters in the presence of exchange
      • 6.4. Equilibrium Constants
      • 6.5. τM as correlation time
      • 6.6. Beyond the concept of binding site: outer sphere relaxation
      • 6.7. Solvent relaxivity and its information content
      • 6.8. Bulk susceptibility shift
    • Chapter 7: Transition metal ions: shift and relaxation
      • 7.1. An overview of the electronic properties of transition metal ions
      • 7.2. A quick summary of first row transition metal ions
      • 7.3. Properties of paramagnetic ions sorted by electron configuration
    • Chapter 8: Lanthanoids and actinoids: shift and relaxation
      • 8.1. Electronic properties
      • 8.2. The pseudocontact contribution to the hyperfine shifts
      • 8.3. The contact contribution to the hyperfine shifts
      • 8.4. Analysis of the hyperfine shifts
      • 8.5. Nuclear spin relaxation
      • 8.6. Gadolinium
      • 8.7. Europium(II)
      • 8.8. Other lanthanoids
    • Chapter 9: Paramagnetic restraints for structure and dynamics of biomolecules
      • 9.1. Why using paramagnetic restraints for structural biology studies?
      • 9.2. Nuclear relaxation parameters and structural information
      • 9.3. Hyperfine shifts and structural information
      • 9.4. Paramagnetic residual dipolar couplings and structural information
      • 9.5. Protocols for structural determination through paramagnetic data
      • 9.6. Average data in the presence of conformational variability
      • 9.7. Tagged proteins
      • 9.8. Structural information from pseudocontact shifts in the solid state
      • Web sites of main programs for the use of paramagnetic restraints for structure and dynamics
    • Chapter 10: Relaxometry and contrast agents for MRI
      • 10.1. Introduction
      • 10.2. Relaxivity and relaxation profiles
      • 10.3. The ideal contrast agent
      • 10.4. NMRD-derived parameters
      • 10.5. NMRD profiles of contrast agents
      • 10.6. Nanosystems
      • 10.7. Toward molecular imaging
      • 10.8. Superparamagnetism
      • 10.9. Chemical exchange saturation transfer (CEST)
    • Chapter 11: Magnetic coupled systems
      • 11.1. The induced magnetic moment per metal ion in polymetallic systems, the hyperfine contact shift, and the nuclear relaxation rates
      • 11.2. Electron relaxation and magnetic coupling
      • 11.3. NMR of dimetallic systems
      • 11.4. Beyond the Redfield limit: |J|/ħ > 
      • 11.5. Polymetallic systems
    • Chapter 12: Hints on experimental techniques
      • 12.1. How to record 1D NMR spectra of paramagnetic molecules
      • 12.2. Measurements of Nuclear Overhauser Effect (NOE)
      • 12.3. ND Spectroscopy
      • 12.4. Collecting paramagnetic restraints in biomolecules
      • 12.5. Nuclear magnetic relaxation dispersion (NMRD)
    • Appendix I: NMR properties of nuclei
    • Appendix II: Dipolar coupling between two spins
    • Appendix III: Derivation of the equations for contact shift and relaxation in a simple case
    • Appendix IV: Derivation of the pseudocontact shift equations in different forms
    • Appendix V: Relaxation by dipolar interaction between two spins
    • Appendix VI: Calculation of 〈Sz〉: Curie’s law
    • Appendix VII: Derivation of the equations related to NOE
    • Appendix VIII: Magnetically coupled dimers in the high-temperature limit
    • Appendix IX: Reference tables
    • Index

Product details

  • No. of pages: 508
  • Language: English
  • Copyright: © Elsevier Science 2016
  • Published: September 15, 2016
  • Imprint: Elsevier Science
  • Hardcover ISBN: 9780444634368
  • eBook ISBN: 9780444634481

About the Authors

Ivano Bertini

Ivano Bertini
Ivano Bertini, born on December 6, 1940 in Pisa, Italy, obtained the Italian degree of Doctor of Chemistry at the University of Florence in 1964 and became Full Professor of General and Inorganic Chemistry in 1975 at the University of Florence. A member of the Academia Europaea and the Italian Accademia dei Lincei, he received the Laurea Honoris Causa from the University of Stockholm, Ioannina and Siena. In 1999, he founded the Magnetic Resonance Center (CERM), a major NMR infrastructure in the Life Sciences. His main research interests included advancements in nuclear magnetic resonance spectroscopy, the expression and preparation of metalloproteins, their structural characterization, and the investigation of their interactions, with an emphasis on understanding cellular processes at the molecular level. He published over 650 research articles and solved more than 150 protein structures. He passed away on July 7, 2012.

Affiliations and Expertise

Department of Chemistry, University of Florence, Italy

Claudio Luchinat

Claudio Luchinat
Claudio Luchinat, born in Florence, Italy, on February 15, 1952, obtained his doctor in chemistry cum laude at the University of Florence. He was a postdoctor and researcher at the University of Florence, and Full Professor of Chemistry at the University of Bologna (1986-1996) and Florence (1996-). He is a recipient of the “Raffaello Nasini” gold medal award for inorganic chemistry of the Italian Chemical Society, 1989; Federchimica Award “For an Intelligent Future”, 1994; European Medal for Biological Inorganic Chemistry, 1996; and “GDRM gold medal for magnetic resonance”, 2001. His research interests include development of NMR-based structural methodologies in solution and in the solid state, theory of electron and nuclear relaxation, NMR of paramagnetic species, relaxometry, contrast agents, bioinorganic chemistry, metabolomics and NMR-based analytical methods. He is the author of more than 500 publications and of four books. His h-index is above 70 and his papers have been cited more than 20,000 times.

Affiliations and Expertise

University of Florence, Florence, Italy

Giacomo Parigi

Giacomo Parigi
Giacomo Parigi, born in Borgo San Lorenzo, Italy, on September 17, 1967, graduated in Physics at the University of Florence (1992) and obtained his Ph.D. in chemistry at the University of Florence, Italy. He is Associate Professor of Chemistry since 2006 at the University of Florence. His research interests are mainly oriented to the study of NMR effects related to paramagnetism for the structural and dynamic characterization of biomolecules, to the analysis of the relaxometric profiles of paramagnetic systems and biomolecules, and to nuclear and electron relaxation.

Affiliations and Expertise

University of Florence, Florence, Italy

Enrico Ravera

Enrico Ravera
Enrico Ravera, born in Arezzo, Italy, on April 1, 1986, obtained a B. Sc. in Chemistry in 2008, M. Sc. in Chemistry cum laude in 2009 and PhD in Chemistry in 2013. He is currently a researcher at the Interuniversity Consortium of Magnetic Resonance of Metallo-Proteins (CIRMMP).

Affiliations and Expertise

University of Florence, Florence, Italy

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