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Anion–π Interactions in Cyanuric Acids: A Combined Crystallographic and Computational Study

  1. Antonio Frontera Dr.1,
  2. Franciszek Saczewski Prof. Dr.2,
  3. Maria Gdaniec Prof. Dr.3,
  4. Ewa Dziemidowicz-Borys2,
  5. Aleksandra Kurland2,
  6. Pere M. Deyà Prof. Dr.1,
  7. David Quiñonero Dr.1,
  8. Carolina Garau1

Article first published online: 15 AUG 2005

DOI: 10.1002/chem.200500783

Issue

Chemistry - A European Journal

Chemistry - A European Journal

Volume 11, Issue 22, pages 6560–6567, November 4, 2005

Additional Information

How to Cite

Frontera, A., Saczewski, F., Gdaniec, M., Dziemidowicz-Borys, E., Kurland, A., Deyà, P. M., Quiñonero, D. and Garau, C. (2005), Anion–π Interactions in Cyanuric Acids: A Combined Crystallographic and Computational Study. Chem. Eur. J., 11: 6560–6567. doi: 10.1002/chem.200500783

Author Information

  1. 1

    Department of Chemistry, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain, Fax: (+34) 971-173-426

  2. 2

    Department of Chemical Technology of Drugs, Medical University of Gdansk, 80416 Gdansk, Poland, Fax: (+48) 58-349-3257

  3. 3

    Faculty of Chemistry, Adam Mickiewicz University, 60780 Poznan, Poland

Publication History

  1. Issue published online: 26 OCT 2005
  2. Article first published online: 15 AUG 2005
  3. Manuscript Received: 6 JUL 2005

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Keywords:

  • ab initio calculations;
  • isocyanuric acid;
  • pi interactions;
  • receptors

Abstract

Several structures of π complexes of isocyanuric acid and of several thio derivatives with anions have been computed by using high level ab initio calculations. The nature of the complexes has been studied by means of the method of molecular interaction potential with polarization (MIPp) and Bader's theory of atoms-in-molecules. These molecules form favorable complexes with anions and can be used as binding units for building receptors for the molecular recognition of anions. In several cases, the anion–π interaction has been demonstrated experimentally by means of X-ray crystallography.

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