Communication

Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT

  1. Prof. Alessandro Bagno1,
  2. Dr. Giacomo Saielli2,*

Article first published online: 9 MAY 2012

DOI: 10.1002/chem.201103979

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 18, Issue 24, pages 7341–7345, June 11, 2012

Additional Information

How to Cite

Bagno, A. and Saielli, G. (2012), Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT. Chem. Eur. J., 18: 7341–7345. doi: 10.1002/chem.201103979

Author Information

  1. 1

    Department of Chemical Sciences, University of Padova, Via Marzolo, 1–35131 Padova (Italy)

  2. 2

    CNR Institute on Membrane Technology, Unit of Padova, Via Marzolo, 1–35131 Padova (Italy), Fax: (+39) 049-8275829

*CNR Institute on Membrane Technology, Unit of Padova, Via Marzolo, 1–35131 Padova (Italy), Fax: (+39) 049-8275829

Publication History

  1. Issue published online: 4 JUN 2012
  2. Article first published online: 9 MAY 2012
  3. Manuscript Revised: 6 MAR 2012
  4. Manuscript Received: 19 DEC 2011

Funded by

  • MIUR. Grant Number: PRIN 20085M27SS
  • Fondazione CARIPARO

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Keywords:

  • cryptophane;
  • density functional calculations;
  • NMR spectroscopy;
  • ruthenium;
  • xenon
Thumbnail image of graphical abstract

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).

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