The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations.

@article{Trepte2017TheOO,
  title={The origin of the measured chemical shift of 129Xe in UiO-66 and UiO-67 revealed by DFT investigations.},
  author={Kai Trepte and Jana Schaber and Sebastian Schwalbe and Franziska Drache and Irena Senkovska and Stefan Kaskel and Jens Kortus and Eike Brunner and Gotthard Seifert},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 15},
  pages={10020-10027}
}
The NMR chemical shift of the xenon isotope 129Xe inside the metal-organic frameworks (MOFs) UiO-66 and UiO-67 (UiO - University of Oslo) has been investigated both with density functional theory (DFT) and in situ high-pressure 129Xe NMR measurements. The experiments reveal a decrease of the total chemical shift comparing the larger isoreticular MOF (UiO-67… CONTINUE READING