Computational approaches to understanding reaction outcomes of organic processes in ionic liquids
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 limitati...
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| Format: | Article |
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Royal Society of Chemistry
2015
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| Online Access: | https://eprints.nottingham.ac.uk/44408/ |
| _version_ | 1848796910057422848 |
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| author | Keaveney, Sinead T. Harper, Jason B. Croft, Anna K. |
| author_facet | Keaveney, Sinead T. Harper, Jason B. Croft, Anna K. |
| author_sort | Keaveney, Sinead T. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:55:29Z |
| format | Article |
| id | nottingham-44408 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:55:29Z |
| publishDate | 2015 |
| publisher | Royal Society of Chemistry |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-444082020-05-04T17:03:56Z https://eprints.nottingham.ac.uk/44408/ Computational approaches to understanding reaction outcomes of organic processes in ionic liquids Keaveney, Sinead T. Harper, Jason B. Croft, Anna K. 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. Royal Society of Chemistry 2015-03-26 Article PeerReviewed Keaveney, Sinead T., Harper, Jason B. and Croft, Anna K. (2015) Computational approaches to understanding reaction outcomes of organic processes in ionic liquids. RSC Advances, 5 . pp. 35709-35729. ISSN 2046-2069 http://pubs.rsc.org/en/Content/ArticleLanding/2015/RA/C4RA14676J#!divAbstract doi:10.1039/c4ra14676j doi:10.1039/c4ra14676j |
| spellingShingle | Keaveney, Sinead T. Harper, Jason B. Croft, Anna K. Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title | Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title_full | Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title_fullStr | Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title_full_unstemmed | Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title_short | Computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| title_sort | computational approaches to understanding reaction outcomes of organic processes in ionic liquids |
| url | https://eprints.nottingham.ac.uk/44408/ https://eprints.nottingham.ac.uk/44408/ https://eprints.nottingham.ac.uk/44408/ |