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BY-NC-ND 3.0 license Open Access Published by De Gruyter Open Access December 16, 2010

Can lone pair-π and cation-π interactions coexist? A theoretical study

  • Carolina Estarellas EMAIL logo , Antonio Frontera , David Quiñonero and Pere Deyà
From the journal Open Chemistry

Abstract

The interplay between two important noncovalent interactions involving different aromatic rings is studied by means of ab initio calculations (MP2/6-31++G**) computing the non-additivity energies. In this study we demonstrate the existence of cooperativity effects when cation-π and lone pair-π interactions coexist in the same system. These effects are studied theoretically using energetic and geometric features of the complexes. In addition we use Bader’s theory of atoms-in-molecules and Molecular Interaction Potential with polarization (MIPp) partition scheme to characterize the interactions. Experimental evidence for this combination of interactions has been obtained from the Cambridge Structural Database.

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Published Online: 2010-12-16
Published in Print: 2011-2-1

© 2011 Versita Warsaw

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