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

Sinead T. Keaveney, Jason B. Harper, Anna K. Croft

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)
9 Downloads (Pure)


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.
Original languageEnglish
Pages (from-to)35709-35729
Number of pages21
JournalRSC Advances
Issue number45
Publication statusPublished - 2015
Externally publishedYes

Bibliographical note

Copyright the Publisher 2015. Version archived for private and non-commercial use with the permission of the author/s and according to publisher conditions. For further rights please contact the publisher.


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