Prediction of macroscopic properties of protic ionic liquids by ab initio calculations

Henrik Markusson, Jean Philippe Belières, Patrik Johansson, C. Austen Angell, Per Jacobsson

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

We have systematically investigated combinations of anions and cations in a number of protic ionic liquids based on alkylamines and used ab initio methods to gain insight into the parameters determining their liquid range and their conductivity. A simple, almost linear, relation of the experimentally determined melting temperature with the calculated volume of the anion forming the ionic liquid is found, whereas the dependence of the melting temperature with increasing cation volume goes through a minimum for relatively short side chain length. On the basis of the present results, we propose a strategy to predict the nature of protic ionic liquids in terms of low vapor pressure and conductivity. Comparisons with previously reported strategies for prediction of melting temperatures for aprotic ionic liquids are also made.

Original languageEnglish (US)
Pages (from-to)8717-8723
Number of pages7
JournalJournal of Physical Chemistry A
Volume111
Issue number35
DOIs
StatePublished - Sep 6 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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