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

Journal Article


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.

Publication Date


  • 2015

Citation


  • Keaveney, S. T., Harper, J. B., & Croft, A. K. (2015). Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances, 5(45), 35709-35729. doi:10.1039/c4ra14676j

Scopus Eid


  • 2-s2.0-84928563398

Start Page


  • 35709

End Page


  • 35729

Volume


  • 5

Issue


  • 45

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.

Publication Date


  • 2015

Citation


  • Keaveney, S. T., Harper, J. B., & Croft, A. K. (2015). Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances, 5(45), 35709-35729. doi:10.1039/c4ra14676j

Scopus Eid


  • 2-s2.0-84928563398

Start Page


  • 35709

End Page


  • 35729

Volume


  • 5

Issue


  • 45