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Bayreuth 1998 – scientific programme

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CP: Chemische Physik

CP 12: Spektroskopie von Molekülen und Kristallen

CP 12.7: Poster

Tuesday, March 10, 1998, 18:00–20:00, P1

Magnitudes and Orientations of Interaction Tensors in Isolated Nuclear Three-Spin Systems — •Stephan Dusold and Angelika Sebald — Bayerisches Geoinstitut, Universität Bayreuth

Numerically exact spectral lineshape simulations of straightforward MAS NMR spectra of polycrystalline powder samples containing isolated two- or three-spin systems yield unambiguous determination of magnitudes and orientations of all interaction tensors within the spin system. A necessary prerequisite is the evaluation of the spin dynamics under the complete, periodically time-dependent Hamiltonian.
Experimental and simulated spectra for isolated three-spin systems ABX (31P)2113Cd in polycrystalline solid compounds (R3P)2CdX2 are presented as representative examples. We will consider standard 31P and 113Cd MAS NMR spectra as well as various 1H31P113Cd triple resonance MAS NMR experiments, and we will discuss reliable strategies for complete characterization of three-spin systems from combining MAS NMR techniques with numerically exact spectral lineshape simulations.

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