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

Henry Weber; Oldamur Hollóczki; Alfonso S Pensado; Barbara Kirchner

doi:10.1063/1.4818540

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

J Chem Phys. 2013 Aug 28;139(8):084502. doi: 10.1063/1.4818540.

Authors

Henry Weber¹, Oldamur Hollóczki, Alfonso S Pensado, Barbara Kirchner

Affiliation

¹ Mulliken Center for Theoretical Chemistry, Universität Bonn, Beringstr. 4+6, D-53115 Bonn, Germany.

PMID: 24007013
DOI: 10.1063/1.4818540

Abstract

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.