Classical and Quantum Molecular Dynamics in NMR Spectra

  • Sławomir  Szymański
  • Piotr Bernatowicz

Table of contents

  1. Front Matter
    Pages i-xi
  2. Sławomir Szymański, Piotr Bernatowicz
    Pages 1-5
  3. Sławomir Szymański, Piotr Bernatowicz
    Pages 7-83
  4. Sławomir Szymański, Piotr Bernatowicz
    Pages 85-143
  5. Sławomir Szymański, Piotr Bernatowicz
    Pages 145-193
  6. Sławomir Szymański, Piotr Bernatowicz
    Pages 195-248
  7. Sławomir Szymański, Piotr Bernatowicz
    Pages 249-303
  8. Sławomir Szymański, Piotr Bernatowicz
    Pages 305-331
  9. Sławomir Szymański, Piotr Bernatowicz
    Pages 333-348
  10. Sławomir Szymański, Piotr Bernatowicz
    Pages 349-389
  11. Sławomir Szymański, Piotr Bernatowicz
    Pages C1-C1
  12. Back Matter
    Pages 391-402

About this book


The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics

NMR-observable molecular phenomena where quantization of the spatial nuclear degrees of freedom is crucial are addressed in the last part of the book. As an introduction to this exciting research field, selected aspects of the quantum mechanics of isolated systems undergoing rotational tunnelling are reviewed, together with some basic information about quantum systems interacting with their condensed environment. The quantum theory of rate processes evidenced in the NMR lineshapes of molecular rotors is presented, and illustrated with appropriate experimental examples from both solid- and liquid-phase spectra. In this context, the everlasting problem of the quantum-to-classical transition is discussed at a quantitative level. 

The book will be suitable for graduate students and new and practising researchers using NMR techniques.


Modelling of NMR Spectroscopy Vector Model of NMR Experiments Nuclear Spin Relaxation and NMR Lineshape Liouville Super-operator Formalism Quantum Theory of NMR Lineshapes Molecular Dynamics in Liquids Hindered Molecular Rotors Intermolecular Exchange Processes in Liquids NMR Spectroscopy of Biomolecules

Authors and affiliations

  • Sławomir  Szymański
    • 1
  • Piotr Bernatowicz
    • 2
  1. 1.Institute of Organic ChemistryPolish Academy of SciencesWarsawPoland
  2. 2.Institute of Physical ChemistryPolish Academy of SciencesWarsawPoland

Bibliographic information