Understanding the extraordinary deshielding of 129Xe in a permetallated cryptophane by relativistic DFT

  • Bagno A
  • Saielli G
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Shift change: Relativistic ZORA DFT calculations highlight the various factors (solvent effect, spin-orbit coupling, number and type of metal centres) responsible of the extraordinarily large deshielding of xenon encapsulated in a metallated cryptophane (see figure).

Author-supplied keywords

  • NMR spectroscopy
  • cryptophane
  • density functional calculations
  • ruthenium
  • xenon

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