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Intramolecular rearrangements studied by two-dimensional nuclear magnetic resonance line shape analysis

par Koenig, Marianne ;Jeener, Jean
Référence The Journal of Chemical Physics, 90, 6, page (2959-2968)
Publication Publié, 1989

Article révisé par les pairs

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Résumé :

The usual theory of nuclear magnetic resonance (NMR) line shapes in the presence of molecular rearrangements has been extended to two-dimensional (2D) NMR in liquids using an explicitly superoperator formalism. Advantages of the proposed 2D method include a clearer "signature" for the presence of a chemical reaction (even at a single temperature), peak shapes providing more information about the underlying NMR parameters, and (in favorable cases) the presence of off-diagonal peaks with characteristic shapes which can be analyzed even in cluttered spectra. Detailed calculations are shown for a single spin 1/2 and for a group of two strongly coupled spins 1/2, jumping between two different spin Hamiltonians. The agreement between the predicted peak shapes and the corresponding experimental results on simple molecules is excellent. © 1989 American Institute of Physics.