Authors:
- Offers a complete description of the study of condensed-phase molecular dynamics using NMR spectroscopy, covering theoretical principles and practical application
- Describes the theories of nuclear spin relaxation and NMR lineshapes in detail
- Includes a section on the quantum theory of NMR lineshapes of hindered molecular rotors
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Table of contents (10 chapters)
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Front Matter
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Back Matter
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.
Keywords
- 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
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Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw, Poland
Sławomir Szymański
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Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw, Poland
Piotr Bernatowicz
About the authors
Slawomir Szymanski is Professor at the Institute of Organic Chemistry, Warsaw, Poland. His research centres on NMR spectroscopy, namely molecular structure and dynamics in condensed phases studied by NMR spectroscopy methods, and quantum mechanical effects in the stochastic dynamics of hindered molecular rotators. He is a recipient of the Award of the Mathematical, Physical and Chemical Sciences Division of the Polish Academy of Sciences.
Piotr Bernatowicz is Head of the NMR Laboratory in the Institute of Physical Chemistry, Polish Academy of Sciences.
Bibliographic Information
Book Title: Classical and Quantum Molecular Dynamics in NMR Spectra
Authors: Sławomir Szymański , Piotr Bernatowicz
DOI: https://doi.org/10.1007/978-3-319-90781-9
Publisher: Springer Cham
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer International Publishing AG, part of Springer Nature 2018
Hardcover ISBN: 978-3-319-90780-2Published: 08 June 2018
Softcover ISBN: 978-3-030-08098-3Published: 20 December 2018
eBook ISBN: 978-3-319-90781-9Published: 24 May 2018
Edition Number: 1
Number of Pages: XI, 402
Number of Illustrations: 103 b/w illustrations, 21 illustrations in colour
Topics: Spectroscopy and Microscopy, Numerical and Computational Physics, Simulation, Spectroscopy/Spectrometry, Solid State Physics, Statistical Physics and Dynamical Systems