Chapter 22. Density Functional Studies of Host–Guest Interactions in Sodalites

  1. Dr. Franco Laeri2,
  2. Prof. Dr. Ferdi Schüth3,
  3. Prof. Dr. Ulrich Simon4 and
  4. Dr. Michael Wark5
  1. Joachim Sauer and
  2. René Windiks

Published Online: 28 JAN 2005

DOI: 10.1002/3527602674.ch22

Host-Guest-Systems Based on Nanoporous Crystals

Host-Guest-Systems Based on Nanoporous Crystals

How to Cite

Sauer, J. and Windiks, R. (2003) Density Functional Studies of Host–Guest Interactions in Sodalites, in Host-Guest-Systems Based on Nanoporous Crystals (eds F. Laeri, F. Schüth, U. Simon and M. Wark), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527602674.ch22

Editor Information

  1. 2

    Institute of Applied Physics, Technical University Darmstadt, Schloßgartenstr. 7, 64289 Darmstadt, Germany

  2. 3

    Max-Planck-Institute of Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 4

    Institute of Inorganic Chemistry, RWTH Aachen, Professor-Pirlet-Str. 1, 52074 Aachen, Germany

  4. 5

    Institute of Physical Chemistry and Electrochemistry, Hannover University, Callinstr. 3-3a, 30167 Hannover, Germany

Author Information

  1. Institute of Chemistry, Humboldt University Berlin, Unter den Linden 6, 10099 Berlin, Germany

Publication History

  1. Published Online: 28 JAN 2005
  2. Published Print: 8 AUG 2003

ISBN Information

Print ISBN: 9783527305018

Online ISBN: 9783527602674

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Keywords:

  • density functional studies;
  • host–guest interactions in sodalites;
  • magnetic ordering;
  • Heisenberg coupling constants;
  • spin density distribution;
  • paramagnetic NMR shifts

Summary

  • Introduction

  • Theory

  • Magnetic Ordering and Heisenberg Coupling Constants

  • Spin Density Distribution

  • Paramagnetic NMR Shifts for 27Al and 29Si Framework Nuclei

  • Concluding Comment

  • Acknowledgement

  • References