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Paramagnetic NMR in solution and the solid state.

Andrew J Pell1, Guido Pintacuda2, Clare P Grey3

  • 1Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, Svante Arrhenius väg 16 C, SE-106 91 Stockholm, Sweden.

Progress in Nuclear Magnetic Resonance Spectroscopy
|June 1, 2019
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Summary
This summary is machine-generated.

This review unifies theories and practices in paramagnetic Nuclear Magnetic Resonance (NMR). It covers paramagnetic shifts and relaxation enhancements in solution and solid states, with practical applications in chemistry and materials science.

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Area of Science:

  • Nuclear Magnetic Resonance (NMR) spectroscopy
  • Quantum Chemistry and Density Functional Theory (DFT)
  • Magnetism and Electron Paramagnetic Resonance (EPR)

Background:

  • Paramagnetic NMR has seen significant recent expansion.
  • Existing theoretical frameworks across NMR, EPR, DFT, and magnetism often use disparate language.
  • A unified theoretical description is needed for paramagnetic systems.

Purpose of the Study:

  • To provide a comprehensive review of paramagnetic NMR theory and practice.
  • To unify theoretical descriptions across related scientific communities.
  • To illustrate practical applications through case studies.

Main Methods:

  • Review of theoretical formalisms for paramagnetic shifts and relaxation.
  • Inclusion of relativistic effects (spin-orbit coupling) and bulk magnetic properties.
  • Detailed examination of solution and solid-state NMR methodologies.
  • Analysis of case studies across chemistry, biology, and materials science.

Main Results:

  • A coherent theoretical framework for paramagnetic shifts and relaxation is presented.
  • The review unifies concepts from NMR, EPR, DFT, and magnetism.
  • Practical applications are demonstrated for diverse systems, including metalloproteins and battery materials.

Conclusions:

  • This work provides a unified theoretical foundation for paramagnetic NMR.
  • It bridges theoretical concepts with practical experimental methods.
  • The review serves as a comprehensive resource for researchers in chemistry, biology, and materials science.