Classical and Quantum Molecular Dynamics in NMR Spectra

Description

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. Front Matter ....Pages i-xi Introduction (Slawomir Szymanski, Piotr Bernatowicz)....Pages 1-5 Principles of NMR Spectroscopy (Slawomir Szymanski, Piotr Bernatowicz)....Pages 7-83 NMR Spectroscopy and Molecular Dynamics - An Outlook (Slawomir Szymanski, Piotr Bernatowicz)....Pages 85-143 Nuclear Spin Relaxation Effects in NMR Spectra (Slawomir Szymanski, Piotr Bernatowicz)....Pages 145-193 Discrete Molecular Dynamics and NMR Line Shape Effects. Intramolecular Exchange (Slawomir Szymanski, Piotr Bernatowicz)....Pages 195-248 Discrete Molecular Dynamics and NMR Line Shape Effects. General Exchange (Slawomir Szymanski, Piotr Bernatowicz)....Pages 249-303 Rotational Tunneling in Stick NMR Spectra of Solids (Slawomir Szymanski, Piotr Bernatowicz)....Pages 305-331 Quantum Molecular Dynamics in Liquid-Phase Stick NMR Spectra (Slawomir Szymanski, Piotr Bernatowicz)....Pages 333-348 Quantum Mechanical Rate Processes in NMR Spectra (Slawomir Szymanski, Piotr Bernatowicz)....Pages 349-389 Back Matter ....Pages 391-402