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Probing the interactions between ionic liquids and water: experimental and quantum chemical approach

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dc.contributor.authorKhan, Imran
dc.contributor.authorKurnia, Kiki A.
dc.contributor.authorMutelet, Fabrice
dc.contributor.authorPinho, Simão
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2016-10-12T10:43:59Z
dc.date.available2016-10-12T10:43:59Z
dc.date.issued2014
dc.description.abstractFor an adequate choice or design of ionic liquids, the knowledge of their interaction with other solutes and solvents is an essential feature for predicting the reactivity and selectivity of systems involving these compounds. In this work, the activity coefficient of water in several imidazolium-based ionic liquids with the common cation 1-butyl-3-methylimidazolium was measured at 298.2 K. To contribute to a deeper insight into the interaction between ionic liquids and water, COSMO-RS was used to predict the activity coefficient of water in the studied ionic liquids along with the excess enthalpies. The results showed good agreement between experimental and predicted activity coefficient of water in ionic liquids and that the interaction of water and ionic liquids was strongly influenced by the hydrogen bonding of the anion with water. Accordingly, the intensity of interaction of the anions with water can be ranked as the following: [CF3SO3](-) < [SCN](-) < [TFA](-) < Br(-) < [TOS](-) < Cl(-) < [CH3SO3](-) [DMP](-) < [Ac](-). In addition, fluorination and aromatization of anions are shown to reduce their interaction with water. The effect of temperature on the activity coefficient of water at infinite dilution was measured by inverse gas chromatography and predicted by COSMO-RS. Further analysis based on COSMO-RS provided information on the nature of hydrogen bonding between water and anion as well as the possibility of anion-water complex formation.pt_PT
dc.description.sponsorshipThis work was financed by national funding from Fundação para a Ciência e a Tecnologia (FCT, Portugal), European Union, QREN, FEDER, and COMPETE for funding the CICECO (project PEst-C/CTM/LA0011/2013), QOPNA (project PEst-C/QUI/UI0062/2013), and LSRE/LCM (project PEst-C/EQB/LA0020/2013). I.K. and K.A.K. acknowledge FCT for the postdoctoral grants SFRH/BPD/76850/2011 and SFRH/BPD/88101/2012, respectively.pt_PT
dc.identifier.citationKhan, Imran; Kurnia, Kiki A.; Mutelet, Fabrice; Pinho, Simão; Coutinho, João A.P. (2014). Probing the interactions between ionic liquids and water: experimental and quantum chemical approach. Journal of Physical Chemistry B. ISSN 15206106. 118:7, p.1848-1860pt_PT
dc.identifier.doi10.1021/jp4113552pt_PT
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/10198/13399
dc.language.isoengpt_PT
dc.relationDEVELOPMENT OF IONIC LIQUIDS FORMULATIONS FOR THE PURIFICATION OF SHALE GAS
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectDilution activity-coefficientspt_PT
dc.subjectCOSMO-RSpt_PT
dc.subjectIonic liquidspt_PT
dc.subjectHydrogen-bonding interactionspt_PT
dc.titleProbing the interactions between ionic liquids and water: experimental and quantum chemical approachpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleDEVELOPMENT OF IONIC LIQUIDS FORMULATIONS FOR THE PURIFICATION OF SHALE GAS
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/COMPETE/PEst-C%2FCTM%2FLA0011%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/COMPETE/PEst-C%2FQUI%2FUI0062%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/COMPETE/PEst-C%2FEQB%2FLA0020%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBPD%2F88101%2F2012/PT
oaire.citation.endPage1860pt_PT
oaire.citation.issue7pt_PT
oaire.citation.startPage1848pt_PT
oaire.citation.titleJournal of Physical Chemistry Bpt_PT
oaire.citation.volume118pt_PT
oaire.fundingStreamCOMPETE
oaire.fundingStreamCOMPETE
oaire.fundingStreamCOMPETE
person.familyNamePinho
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id7003570175
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsrestrictedAccesspt_PT
rcaap.typearticlept_PT
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