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Use of quantitative structure-property relationships to study the solvation process of 18-crown-6

2015-03-20Journal article Restricted access
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dc.contributor.authorReisa, Marina
dc.contributor.authorNunes, Nelson
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.date.accessioned2016-03-14T15:01:47Z
dc.date.available2016-03-14T15:01:47Z
dc.date.issued2015-03-20
dc.description.abstractSolution enthalpies of 18-crown-6 have been obtained for a set of 14 protic and aprotic solvents at 298.15 K. The complementary use of Solomonov's methodology and a QSPR-based approach allowed the identification of the most significant solvent descriptors that model the interaction enthalpy contribution of the solution process (Delta H-int(A/S)). Results were compared with data previously obtained for 1,4-dioxane. Although the interaction enthalpies of 18-crown-6 correlate well with those of 1,4-dioxane, the magnitude of the most relevant parameters, pi* and beta, is almost three times higher for 18-crown-6. This is rationalized in terms of the impact of the solute's volume in the solution processes of both compounds. (C) 2015 Elsevier B.V. All rights reserved.pt_PT
dc.identifier.citationREISA, Marina; [et al.] - Use of quantitative structure-property relationships to study the solvation process of 18-crown-6. Thermochimica Acta. ISSN.0040-6031. Vol. 604 (2015), pp. 140-144pt_PT
dc.identifier.doi10.1016/j.tca.2015.02.005pt_PT
dc.identifier.issn0040-6031
dc.identifier.issn1872-762X
dc.identifier.urihttp://hdl.handle.net/10400.21/5855
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevier Science BVpt_PT
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0040603115000544pt_PT
dc.subjectSolution enthalpypt_PT
dc.subjectInteraction enthalpypt_PT
dc.subjectCavity termpt_PT
dc.subjectKamlet–Taft parameterspt_PT
dc.subjectQSPRpt_PT
dc.subject18-crown- 6pt_PT
dc.titleUse of quantitative structure-property relationships to study the solvation process of 18-crown-6pt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage144pt_PT
oaire.citation.startPage140pt_PT
oaire.citation.volume604pt_PT
person.familyNameElvas Leitao
person.givenNameRuben
person.identifier.ciencia-idF41B-8A26-88D4
person.identifier.orcid0000-0002-2196-412X
person.identifier.ridD-2452-2009
person.identifier.scopus-author-id55667178200
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublication.latestForDiscovery440b7129-d4d9-4225-a936-ca694c0984b6

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