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Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships

2014-11-20Journal article Open access
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dc.contributor.authorNunes, Nelson
dc.contributor.authorReis, Marina
dc.contributor.authorMoreira, Luís
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.date.accessioned2014-02-27T18:32:17Z
dc.date.available2014-02-27T18:32:17Z
dc.date.issued2014-11-20
dc.description.abstractSolution enthalpies of 1,4-dioxane have been obtained in 15 protic and aprotic solvents at 298.15 K. Breaking the overall process through the use of Solomonov's methodology the cavity term was calculated and interaction enthalpies (Delta H-int) were determined. Main factors involved in the interaction enthalpy have been identified and quantified using a QSPR approach based on the TAKA model equation. The relevant descriptors were found to be pi* and beta, which showed, respectively, exothermic and endothermic contributions. The magnitude of pi* coefficient points toward non-specific solute-solvent interactions playing a major role in the solution process. The positive value of the beta coefficient reflects the endothermic character of the solvents' hydrogen bond acceptor (HBA) basicity contribution, indicating that solvent molecules engaged in hydrogen bonding preferentially interact with each other rather than with 1,4-dioxane. (C) 2013 Elsevier B.V. All rights reserved.en
dc.identifier.citationNUNES, Nelson; REIS, Marina; MOREIRA, Luís; LEITÃO, Ruben Elvas; MARTINS, Filomena - GONZALEZ, R. Felipe; JOAQUIM, F. R. - Solution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationships. Thermochimica Acta. ISSN 0040-6031. Vol. 574, (2013), p. 85-87.por
dc.identifier.issn0040-6031
dc.identifier.issn1872-762X
dc.identifier.other10.1016/j.tca.2013.10.002en
dc.identifier.urihttp://hdl.handle.net/10400.21/3279en
dc.language.isootherpor
dc.language.isoengen
dc.peerreviewedyespor
dc.publisherElsevier Science BVpor
dc.relation.publisherversionhttp://www.sciencedirect.com/science/article/pii/S0040603113005029por
dc.subjectSolution enthalpyen
dc.subjectInteraction enthalpyen
dc.subjectCavity termen
dc.subjectKamlet-taft parametersen
dc.subjectQSPRen
dc.subjectCarbon-atom replacementen
dc.subjectAcetone molecule canen
dc.subjectBase-acid propertiesen
dc.subjectCyclic ethersen
dc.subjectThermochemical behavioren
dc.subjectPreferential solvationen
dc.subjectMacrocycle interationen
dc.subjectBinary-mixturesen
dc.subjectCrown-ethersen
dc.titleSolution enthalpies of 1,4-dioxane: study of solvent effects through quantitative structure-property relationshipsen
dc.typejournal article
dspace.entity.typePublication
oaire.citation.conferencePlaceAmsterdampor
oaire.citation.endPage87por
oaire.citation.startPage85por
oaire.citation.titleThermochimica Actapor
oaire.citation.volume574por
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.rightsopenAccesspt_PT
rcaap.typearticlepor
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublication.latestForDiscovery440b7129-d4d9-4225-a936-ca694c0984b6

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