Side chain fluorination and anion effect on the structure of 1-butyl-3-methylimidazolium ionic liquids

H Weber and O Holloczki and AS Pensado and B Kirchner, JOURNAL OF CHEMICAL PHYSICS, 139, 084502 (2013).

DOI: 10.1063/1.4818540

We present a comprehensive molecular dynamics simulation study on 1-butyl-3-methylimidazolium ionic liquids and their fluorinated analogs. The work focused on the effect of fluorination at varying anions. The main findings are that the fluorination of the cations side chain increases overall structuring, especially the aggregation of cation side chain. Furthermore, large and weakly coordinating anions tend to occupy on-top positions of the cation and decrease the aggregation of cation side chains, most likely due to enhanced alkyl-anion interaction. (C) 2013 AIP Publishing LLC.

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