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Issue 45, 2015
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Computational approaches to understanding reaction outcomes of organic processes in ionic liquids

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Abstract

This review considers how various computational methods have been applied to explain the changes in reaction outcome on moving from a molecular to an ionic liquid solvent. Initially, different conceptual approaches to modelling ionic liquids are discussed, followed by a consideration of the limitations and constraints of these approaches. A series of case studies demonstrating the utility of computational approaches to explain processes in ionic liquids are considered; some of these address the solubility of species in ionic liquids while others examine classes of reaction where the outcome in ionic liquids can be explained through the application of computational approaches. Overall, the utility of computational methods to explain, and potentially predict, the effect of ionic liquids on reaction outcome is demonstrated.

Graphical abstract: Computational approaches to understanding reaction outcomes of organic processes in ionic liquids

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Article information


Submitted
17 Nov 2014
Accepted
26 Mar 2015
First published
26 Mar 2015

This article is Open Access

RSC Adv., 2015,5, 35709-35729
Article type
Review Article
Author version available

Computational approaches to understanding reaction outcomes of organic processes in ionic liquids

S. T. Keaveney, J. B. Harper and A. K. Croft, RSC Adv., 2015, 5, 35709
DOI: 10.1039/C4RA14676J

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