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Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations Henrik Markusson,*, Jean-Philippe Belie`res, Patrik Johansson, C. Austen Angell, and
 

Summary: Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations
Henrik Markusson,*, Jean-Philippe Belie`res, Patrik Johansson, C. Austen Angell, and
Per Jacobsson
Department of Applied Physics, Chalmers UniVersity of Technology, SE-412 96 Gošteborg, Sweden, and
Department of Chemistry and Biochemistry, Arizona State UniVersity, Tempe Arizona 85287-1604
ReceiVed: March 13, 2007; In Final Form: July 2, 2007
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.
I. Introduction
The usefulness of ionic liquids (ILs), materials composed
entirely of ions that are fluid at temperatures below 100 °C,1
has in recent years been recognized in many fields of science
and technology. As a result, the number of compounds classified
as ILs has grown exponentially. ILs, with their readily adjustable

  

Source: Angell, C. Austen - Department of Chemistry and Biochemistry, Arizona State University

 

Collections: Materials Science; Chemistry