Article

A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

  1. David Quiñonero Dr.1,
  2. Antonio Frontera Prof.1,
  3. Daniel Escudero1,
  4. Pablo Ballester Prof.2,
  5. Antonio Costa Prof. Dr.1,
  6. Pere M. Deyà Prof. Dr.1

Article first published online: 10 MAY 2007

DOI: 10.1002/cphc.200700100

Issue

ChemPhysChem

ChemPhysChem

Volume 8, Issue 8, pages 1182–1187, June 4, 2007

Additional Information

How to Cite

Quiñonero, D., Frontera, A., Escudero, D., Ballester, P., Costa, A. and Deyà, P. M. (2007), A Theoretical Study of Anion–π Interactions in Seven-Membered Rings. ChemPhysChem, 8: 1182–1187. doi: 10.1002/cphc.200700100

Author Information

  1. 1

    Department de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Baleares, Spain, Fax: (+34) 971173426

  2. 2

    ICREA and Institut Catala d'Investigació Química (ICIQ), Avinguda Països Catalans 16, 43009 Tarragona, Spain

Publication History

  1. Issue published online: 22 MAY 2007
  2. Article first published online: 10 MAY 2007
  3. Manuscript Received: 9 FEB 2007

Funded by

  • DGICYT of Spain. Grant Numbers: CTQ2005-08989-01, CTQ2005-08989-02
  • MEC

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Keywords:

  • ab initio calculations;
  • anion–pi bonding;
  • molecular recognition;
  • noncovalent interactions;
  • pi interactions

Abstract

Several complexes of tropylium (1) with anions are optimized at the RI-MP2(full)/6-31++G** level of theory. This binding unit can interact very favorably with anions, and it combines the strength of the electrostatic interaction with the directionality of the anion–π interaction. The complexes of 1 with anions are characterized by means of the Bader theory of “atoms-in-molecules,” and the physical nature of the interaction has been analyzed by means of the molecular interaction potential with polarization tool. Experimental evidence of anion–π interactions involving seven-membered rings has been found in the solid state.

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