Koutsoukos, Spyridon;
Philippi, Frederik;
Rauber, Daniel;
Pugh, David;
Kay, Christopher WM;
Welton, Tom;
(2022)
Effect of the cation structure on the properties of homobaric imidazolium ionic liquids.
Physical Chemistry Chemical Physics
, 24
pp. 6453-6468.
10.1039/d1cp05169e.
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Abstract
In this work we investigate the structure-property relationships in a series of alkylimidazolium ionic liquids with almost identical molecular weight. Using a combination of theoretical calculations and experimental measurements, we have shown that re-arranging the alkyl side chain or adding functional groups results in quite distinct features in the resultant ILs. The synthesised ILs, although structurally very similar, cover a wide spectrum of properties ranging from highly fluid, glass forming liquids to high melting point crystalline salts. Theoretical ab initio calculations provide insight on minimum energy orientations for the cations, which then are compared to experimental X-ray crystallography measurements to extract information on hydrogen bonding and to verify our understanding of the studied structures. Molecular dynamics simulations of the simplest (core) ionic liquids are used in order to help us interpret our experimental results and understand better why methylation of C^{2} position of the imidazolium ring results in ILs with such different properties compared to their non-methylated analogues.
| Type: | Article |
|---|---|
| Title: | Effect of the cation structure on the properties of homobaric imidazolium ionic liquids |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d1cp05169e |
| Publisher version: | https://doi.org/10.1039/D1CP05169E |
| Language: | English |
| Additional information: | © The Author 2022. Original content in this article is licensed under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) Licence (https://creativecommons.org/licenses/by/4.0/). |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10145208 |
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