Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions

Xavier Lucas, Carolina Estarellas, Daniel Escudero, Antonio Frontera (Lead / Corresponding author), David Quiñonero (Lead / Corresponding author), Pere M. Deyà

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Abstract

The interplay between two important non-covalent interactions involving aromatic rings (namely anion-pi and hydrogen bonding) is investigated. Very interesting cooperativity effects are present in complexes where anion-pi and hydrogen bonding interactions coexist. These effects are found in systems where the distance between the anion and the hydrogen-bond donor/acceptor molecule is as long as approximately 11 A. These effects are studied theoretically using the energetic and geometric features of the complexes, which were computed using ab initio calculations. We use and discuss several criteria to analyze the mutual influence of the non-covalent interactions studied herein. In addition we use Bader's theory of atoms-in-molecules to characterize the interactions and to analyze the strengthening or weakening of the interactions depending upon the variation of the charge density at the critical points.

Original languageEnglish
Pages (from-to)2256-2264
Number of pages9
JournalChemPhysChem
Volume10
Issue number13
Early online date1 Jul 2009
DOIs
Publication statusPublished - 14 Sep 2009

Keywords

  • Journal article

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    Lucas, X., Estarellas, C., Escudero, D., Frontera, A., Quiñonero, D., & Deyà, P. M. (2009). Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions. ChemPhysChem, 10(13), 2256-2264. https://doi.org/10.1002/cphc.200900157