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The separation between solvent polarizability and solvent dipolarity: revisiting the Kamlet-Abraham-Taft model equation

2022-09-15Journal article Restricted access
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dc.contributor.authorMoreira, L.
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.date.accessioned2023-05-23T08:05:57Z
dc.date.available2023-05-23T08:05:57Z
dc.date.issued2022-09-15
dc.description.abstractQuantitative structure-property relationships were established using multiple linear regressions to cor-relate log k values for the heterolysis reaction of 3-bromo-3-ethylpentane using three well-known model equations, the Kamlet-Abraham-Taft (KAT), the Catalan (Cat) and the Laurence (Lau) equations. The a pri-ori exclusion of the hydrogen bond acceptor (HBA) basicity descriptor for all tested models led to similar responses, thus emptying the argument of an alleged use of a non-balanced set of solvents. Concurrently, a new method was devised to split the original Kamlet-Taft p* descriptor into two independent contri-butions which separately quantify the solvent's polarizability (DI) and dipolarity (Dip). A modified version of the KAT equation (mKAT) including both DI and Dip, together with the exclusion of the HBA basicity descriptor was applied to five selected solvent-dependent physicochemical processes. Results showed that the mKAT model provided significant improvements over the original KAT model. Additionally, it was shown that the introduction of DI in the truncated KAT equation could lead to misleading or, at best, inconclusive interpretations of solvent effects. Finally, the performance of mKAT model was compared with Catalan's and Laurence's model equations in terms of statistical results, relevance of descriptors and gas-phase predictions. In general, these three model equations show very similar outcomes although the mKAT model exhibits an overall better performance.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationMOREIRA, Luís; ELVAS-LEITÃO, Rúben; MARTINS, Filomena – The separation between solvent polarizability and solvent dipolarity: Revisiting the Kamlet-Abraham-Taft model equation. Journal of Molecular Liquids. ISSN 0167-7322. Vol. 362 (2022), pp. 1-8.pt_PT
dc.identifier.doi10.1016/j.molliq.2022.119656pt_PT
dc.identifier.eissn1873-3166
dc.identifier.issn0167-7322
dc.identifier.urihttp://hdl.handle.net/10400.21/16105
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationCQE-UIDB/00100/2020 - FCTpt_PT
dc.relationCentro de Química Estrutural
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/pii/S0167732222011941?via%3Dihubpt_PT
dc.subjectQuantitative structure property relationshipspt_PT
dc.subjectKineticsSolvent effectspt_PT
dc.subjectSolvent polarizabilitypt_PT
dc.subjectSolvent dipolaritypt_PT
dc.subjectModel equationspt_PT
dc.titleThe separation between solvent polarizability and solvent dipolarity: revisiting the Kamlet-Abraham-Taft model equationpt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCentro de Química Estrutural
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00100%2F2020/PT
oaire.citation.endPage8pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleJournal of Molecular Liquidspt_PT
oaire.citation.volume362pt_PT
oaire.fundingStream6817 - DCRRNI ID
person.familyNameCarreira Moreira
person.familyNameElvas Leitao
person.familyNamemartins
person.givenNameLuís Manuel
person.givenNameRuben
person.givenNamefilomena
person.identifier.ciencia-id251C-4DA3-564D
person.identifier.ciencia-idF41B-8A26-88D4
person.identifier.ciencia-id7F12-A33A-EBAB
person.identifier.orcid0000-0003-1610-4499
person.identifier.orcid0000-0002-2196-412X
person.identifier.orcid0000-0003-4189-1228
person.identifier.ridD-2452-2009
person.identifier.ridE-6287-2012
person.identifier.scopus-author-id55667178200
person.identifier.scopus-author-id17342433200
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication533d55fc-3aa4-43a1-a604-eb42049c8c6b
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublicationa2fde0f8-54f8-445d-9015-315e0e4ba68b
relation.isAuthorOfPublication.latestForDiscovery440b7129-d4d9-4225-a936-ca694c0984b6
relation.isProjectOfPublication3fd80218-cd4e-4e84-8085-013e270408cd
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