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Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates

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Abstract

The competitive solvation of the potassium ion by benzene and water is investigated at molecular level by means of Molecular Dynamics simulations on the K+-(C6H6) n -(H2O) m (n = 1–4; m = 1–6) ionic aggregates. The preference of K+ to bind C6H6 or H2O is investigated in the range of temperatures in which isomerisation processes are likely by adding water and benzene to the K+-(C6H6) n and K+-(H2O) m aggregates, respectively. Hydrogen bonds and the π-hydrogen bond, in spite of their weakness with respect to the K+-π and K+-H2O interactions, play an important role in stabilising different isomers, thus favouring isomerisation processes. Accordingly with experimental information it has been found that K+ bind preferably C6H6 rather than H2O and that the fragmentation of C6H6 is only observed for aggregates containing four molecules of benzene.

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Authors and Affiliations

  1. IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain

    Margarita Albertí

  2. Dipartimento di Chimica, Università di Perugia, 06123, Perugia, Italy

    Noelia Faginas Lago

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  1. Margarita Albertí
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  2. Noelia Faginas Lago
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Correspondence to Noelia Faginas Lago.

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Albertí, M., Lago, N. Competitive solvation of K+ by C6H6 and H2O in the K+-(C6H6)n-(H2O)m (n = 1–4; m = 1–6) aggregates. Eur. Phys. J. D 67, 73 (2013). https://doi.org/10.1140/epjd/e2013-30753-x

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