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

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

Authors

Sinead T. Keaveney

Jason B. Harper j.harper@unsw.edu.au



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.

Journal Article Type Article
Journal RSC Advances
Print ISSN 2046-2069
Electronic ISSN 2046-2069
Publisher Royal Society of Chemistry
Peer Reviewed Peer Reviewed
Volume 5
APA6 Citation Keaveney, S. T., Harper, J. B., & Croft, A. K. (in press). Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances, 5, https://doi.org/10.1039/c4ra14676j
DOI https://doi.org/10.1039/c4ra14676j
Publisher URL http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C4RA14676J#!divAbstract
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0







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