Issue 45, 2015

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

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

Article information

Article type
Review Article
Submitted
17 nóv. 2014
Accepted
26 mar. 2015
First published
26 mar. 2015
This article is Open Access
Creative Commons BY license

RSC Adv., 2015,5, 35709-35729

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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