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

Margarita Albertí; Noelia Faginas Lago

doi:10.1140/epjd/e2013-30753-x

2022 Impact factor 1.8

Atomic, Molecular, Optical and Plasma Physics

Eur. Phys. J. D (2013) 67: 73
https://doi.org/10.1140/epjd/e2013-30753-x

Regular Article

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

Margarita Albertí¹ and Noelia Faginas Lago²^a

¹ IQTCUB, Departament de Química Física, Universitat de Barcelona, Barcelona, Spain
² Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy

^a e-mail: noelia@dyn.unipg.it

Received: 17 December 2012
Received in final form: 21 January 2013
Published online: 30 April 2013

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.