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SUMMARY:Investigating Disorder in Solids using NMR Spectroscopy\, Isotopic
  Enrichment and First-Principles Calculations - Prof Sharon Ashbrook\, Uni
 versity of St Andrews
DTSTART:20210511T100000Z
DTEND:20210511T110000Z
UID:TALK159595@talks.cam.ac.uk
CONTACT:David Madden
DESCRIPTION:NMR spectroscopy provides an element-specific\, sensitive prob
 e of the local environment\, enabling detailed information to be extracted
 . However\, in the solid state the vast majority of this information remai
 ns unexploited\, owing to the challenges associated with obtaining high-re
 solution spectra with good sensitivity and the ease with which these can b
 e interpreted. Recent advances enabling accurate and efficient calculation
  of NMR parameters in periodic systems have revolutionized the application
  of such approaches in solid-state NMR spectroscopy\, particularly among e
 xperimentalists. Improvements in sensitivity can be obtained in a number o
 f ways\, but for nuclei with low natriual abundance isotopic enrichment is
  a key approach. However\, the high cost of enriched reagents often means 
 that new cost-effective and atom-efficient synthetic approaches are requir
 ed. \n\nMany of the interesting physical and chemical properties of materi
 als result from a deviation of the periodic and translational symmetry cha
 racteristic of the solid state\, i.e.\, compositional\, positional or temp
 oral disorder. Although diffraction produces an average structural picture
  in these cases\, the sensitivity of NMR to the atomic-scale environment p
 rovides a potentially powerful tool for studying disordered materials\, an
 d the combination of experiment with first-principles calculations offers 
 a particularly attractive approach. \n\nIn this talk\, I will give a brief
  overview of solid-state NMR spectroscopy\, and the approaches used to imp
 rove resolution\, sensitivity and the extraction of chemical information. 
 I will illustrate this with examples from our work on 17O NMR spectroscopy
  of microporous materials (where isotopic enrichment is vital to overcome 
 to 0.037% natural abundance)\, and show how we have combined calculation a
 nd experiment to investigate disorder in phosphate frameworks and ceramic 
 materials proposed for the encapsulation of radioactive waste. 
LOCATION:via zoom - please contact David Madden for the zoom link
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