Physical Sciences and Mathematics Commons^™

Effects Of Molecular Motion On Deuteron Magic Angle Spinning Nmr Spectra, Yuanyuan Huang

Dissertations, Theses, and Masters Projects

Solid state deuteron NMR experiments, especially magic angle spinning (MAS) and off-magic angle spinning (OMAS), are developed to explore dynamical systems. A theoretical discussion of interactions relevant for spin-1 nuclei is presented. Practical aspects of MAS/OMAS experiments are described an detail. The dominant quadrupolar coupling interaction in deuteron NMR has been simulated and the effects of multiple-frame molecular motions on MAS/OMAS spectra are taken into account in this calculation. Effects of chemical shift anisotropy are also simulated, and shown to be small under conditions of rapid sample spinning.;Two numerical methods, direct integration and an efficient simulation routine based on Floquet …