Investigating the 197Au-31P spin-spin coupling interactions in gold-phosphine halides using solid-state nuclear magnetic resonance, spectral simulations, and quantum chemistry computations

• Author / Creator

  Dwan, Jerrod Ryan

• Phosphorus-31 nuclear magnetic resonance spectroscopy with magic angle spinning was used to characterize 197Au-31P spin-spin coupling interactions in solid gold-phosphine halides and the spectra have been analyzed using perturbation theory. The 197Au nucleus has a natural abundance of 100%, a spin of 3/2, and one of the smallest nuclear magnetic moments of all spin-active nuclei. Gold-197 has a very large nuclear quadrupole moment that leads to 197Au nuclear quadrupolar coupling constants of approximately 1 GHz, and thus the Zeeman interaction for 197Au is a perturbation on the quadrupolar interaction. The indirect spin-spin coupling constants, 1J(197Au,31P), extracted from our experiments are compared with those calculated using quantum chemistry computations. The calculations show that the Fermi-contact mechanism is the most important spin-spin coupling mechanism. Anisotropy in the 197Au-31P spin-spin coupling was shown to arise from the spin-dipolar Fermi-contact cross-term, and that its magnitude is on the same order as 1J(197Au,31P)iso.

• Subjects / Keywords

  • Nuclear magnetic resonance spectroscopy
  • Nuclear magnetic resonance

• Graduation date

  Spring 2011

• Type of Item

  Thesis

• Degree

  Master of Science

• DOI

  https://doi.org/10.7939/R31429

• License

  This thesis is made available by the University of Alberta Libraries with permission of the copyright owner solely for non-commercial purposes. This thesis, or any portion thereof, may not otherwise be copied or reproduced without the written consent of the copyright owner, except to the extent permitted by Canadian copyright law.