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Tuning of the anion–π interaction

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Abstract

In this manuscript, we report an ab initio theoretical study (RI-MP2/aug-cc-pVDZ) that deals with the effect of having different electron acceptor molecules interacting with the aromatic moiety (s-triazine) on the anion–π interaction strength. Depending on the type and number of interacting molecules, a wide range of complexation energies can be obtained, and therefore, a tuning of the interaction strength can be adjusted. In addition, cooperativity effects between the anion–π and a variety of other noncovalent and convalent interactions are analyzed and compared. We have used Bader’s theory of “atoms-in-molecules” to demonstrate that the electron density computed at the bond critical point that emerges upon complexation can be used not only as a measure of bond order but also as a measure of cooperativity and interplay between the noncovalent interactions that coexist in the same complex.

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Notes

  1. Cartesian coordinates of the RI-MP2/aug-cc-pVDZ optimized structures of all compounds and complexes are available for download from the Theoretical Chemistry Accounts supplementary material website: http://www.springer.com.

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Acknowledgments

We thank CONSOLIDER–Ingenio 2010 (CSD2010-0065) and the MICINN of Spain (project CTQ2011-27512/BQU, FEDER funds) for financial support. D.Q. thanks the MICINN of Spain for a “Ramon y Cajal” contract. We thank the CESCA for computational facilities.

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Authors and Affiliations

  1. Departament de Química, Universitat de les Illes Balears, 07122, Palma de Mallorca, Spain

    Antonio Bauzá, David Quiñonero, Pere M. Deyà & Antonio Frontera

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  1. Antonio Bauzá
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  4. Antonio Frontera
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Correspondence to Antonio Frontera.

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Bauzá, A., Quiñonero, D., Deyà, P.M. et al. Tuning of the anion–π interaction. Theor Chem Acc 131, 1219 (2012). https://doi.org/10.1007/s00214-012-1219-6

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