Modeling the structure and thermodynamics of ferrocenium-based ionic liquids

Physical Chemistry Chemical Physics : PCCP
Carlos E S BernardesJosé N Canongia Lopes

Abstract

A new force-field for the description of ferrocenium-based ionic liquids is reported. The proposed model was validated by confronting Molecular Dynamics simulations results with available experimental data-enthalpy of fusion, crystalline structure and liquid density-for a series of 1-alkyl-2,3,4,5,6,7,8,9-octamethylferrocenium bis(trifluoromethylsulfonyl)imide ionic liquids, [CnFc][NTf2] (3 ≤ n ≤ 10). The model is able to reproduce the densities and enthalpies of fusion with deviations smaller than 2.6% and 4.8 kJ mol(-1), respectively. The MD simulation trajectories were also used to compute relevant structural information for the different [CnFc][NTf2] ionic liquids. The results show that, unlike other ILs, the alkyl side chains present in the cations are able to interact directly with the ferrocenium core of other ions. Even the ferrocenium charged cores (with relatively mild charge densities) are able to form small contact aggregates. This causes the partial rupture of the polar network and precludes the formation of extended nano-segregated polar-nonpolar domains normally observed in other ionic liquids.

References

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Mar 17, 2011·Chemical Communications : Chem Comm·Yusuke FunasakoToshikazu Nakamura
Apr 12, 2012·The Journal of Physical Chemistry. B·Carlos E S BernardesJosé N Canongia Lopes
Apr 21, 2012·Chemistry : a European Journal·Takashi InagakiDaisuke Kuwahara
Apr 24, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Yusuke FunasakoToshikazu Nakamura
Sep 4, 2013·Physical Chemistry Chemical Physics : PCCP·Karina ShimizuJosé N Canongia Lopes
Dec 24, 2013·The Journal of Physical Chemistry. B·Karina ShimizuJosé N Canongia Lopes

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Citations

Aug 6, 2015·The Journal of Physical Chemistry. B·Juan C AraqueClaudio J Margulis
Jun 24, 2016·Journal of Chemical Theory and Computation·Filip ŠebestaJaroslav V Burda
Jul 22, 2016·Physical Chemistry Chemical Physics : PCCP·Imanol de PedroJesús Rodríguez Fernández

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