Repository logo
 
Publication

Quantifying solvent effects through QSPR: A new look over different model equations

2019-10-01Journal article Restricted access
Simple item page
dc.contributor.authorMoreira, Luís
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorAbraham, Michael
dc.contributor.authorMartins, Filomena
dc.date.accessioned2019-10-21T10:18:34Z
dc.date.available2019-10-21T10:18:34Z
dc.date.issued2019-10-01
dc.description.abstractThe heterolysis reactions of 3 tertiary alkyl halides (2-chloro-2-methylpropane, 2-bromo-2-methylpropane and 3-bromo-3-ethylpentane) in a set of 21 protic and aprotic solvents, representative of various classes of solvents, were used to study solvent effects upon reactivity, at 298.15 K. Quantitative Structure-Property Relationships established through the use of multiple linear regressions, namely a model equation based on the solvatochromic parameters re, a and (3 (the KAT equation), was shown to provide robust and predictive quantifications of the main solute-solvent interactions which prevail in the studied reaction processes. Changes in the departing halogen and in the size of the carbonated skeleton induce well quantified sensitivities to each solvent descriptor depending on the type of interaction being modeled. Other model equations were tested, and results evidenced some weaknesses related to inadequate solvent description ability or ill-conceived scales' use.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationMOREIRA, Luís; [et al] – Quantifying solvent effects through QSPR: A new look over different model equations. Journal of Molecular Liquids. ISSN 0167-7322. Vol. 291 (2019), pp. 1-8pt_PT
dc.identifier.doi10.1016/j.molliq.2019.111244pt_PT
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.urihttp://hdl.handle.net/10400.21/10594
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationFCT/BD6190/2001 - FCTpt_PT
dc.relationESTUDOS DE REACTIVIDADE DE COMPOSTOS HALOGENADOS EM SOLVENTES PRÓTICOS, APRÓTICOS E LÍQUIDOS IÓNICOS
dc.relationUID/Multi/00612/2019 - FCTpt_PT
dc.relation.publisherversionhttps://pdf.sciencedirectassets.com/271359/1-s2.0-S0167732219X0015X/1-s2.0-S0167732219329435/main.pdf?X-Amz-Date=20191021T100848Z&X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Signature=b202668b1c50d656bfb90403260665ad40f65d2f223c25272f1253de03cc8ef7&X-Amz-Credential=ASIAQ3PHCVTY6F62FGBW%2F20191021%2Fus-east-1%2Fs3%2Faws4_request&type=client&tid=prr-448d3530-82a9-4e1d-806a-af73a37be3ca&sid=bd11369a1e63894c17186d34874318c55212gxrqb&pii=S0167732219329435&X-Amz-SignedHeaders=host&X-Amz-Security-Token=AgoJb3JpZ2luX2VjENr%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FwEaCXVzLWVhc3QtMSJIMEYCIQC0OGjjutGnvy53mdX8p226RxFcXM0TJoj2f4pgOwd%2F1QIhAIUthcDHX5lz7uDCBLgkAiSsX6MzejFiKMxPRy%2FjvvfbKuMDCNP%2F%2F%2F%2F%2F%2F%2F%2F%2F%2FwEQAhoMMDU5MDAzNTQ2ODY1IgzbkY8r%2FqqMfAiDPHEqtwPYnXCeGDwSV8m5NZhw7RaNZ0aRFSs%2FY%2FuY1k8h1fgmoOob0HbBSurnxQctuckSwVunqqCCmIaV7xFdplhLfaXjAeUXzTKIfxsjsnmfTCZUqiimdzD8wm2CCcX4MW0%2BnOHAtBtwKz5iyUw2qLJI7CR6PmOCxMjWWqf9bq4ZFiJkxkcV4epE9xptFOAUohAUOog9MdB8iRgeWrPlqcrPVreEqQrotve3e4M89bQtpJjex%2FHbsu4Ug8cCA4ACBAnfs9%2FrNro32LKkMGimDZEFpRjSNS%2F8bKUCfdPJek%2FCpR7KvvPeudVseLnVFrjs9jmkGCoeri%2BNipNvH13wnY%2Bli7s6J7MAFbMiDD%2BvfUDbKcJ2RtO6Ckkz87QhHOXpaRtjvBfZK2pB1%2B8TbLz4Wp2unOuagaxliVS%2FWSZ3rK28wiAJ%2B%2FfuY9G10xCuNbg6C3tVr7Cwk%2F78GPh2aFSTPBStENrqNFub35Fcaif%2BEpGX%2BTK5oSmuw%2FG39RP0oL%2F4swycp3CUy3rhR2082vQusdAulXWEpiWyr3UslKzG4Bb2toW56bmk7TXm2QLDLMEvJeDu07cRUlubsqH6MIKDtu0FOrMBdw6WsF8gK2A0aJEwUuM3eX%2B4FAVglV14h7lrgSpUMNWhyS977SJCjnDzLxbs8Psl4SnFyTk46zKwvD6Od9GKtZTFvLb3oItGQBS4N3%2BPOuKvih7osaMKA%2B%2B9vRXYrZdljbs1XY0wiyHHNFh5wPRlqTLo6d%2By2WWy30oTl1Svt%2B9R%2B7Z92rzLnrbBJiZjG%2FCowQezM2Pe%2B1IZGanf0EUhkqKe0fo4s4GgloGKejYpxIuvutM%3D&host=68042c943591013ac2b2430a89b270f6af2c76d8dfd086a07176afe7c76c2c61&X-Amz-Expires=300&hash=af34bb3ee04c00964f7c398609f61624fb575961f47776d935e1644d299351d8pt_PT
dc.subjectQuantitative structure-property relationshipspt_PT
dc.subjectKineticspt_PT
dc.subjectTertiary alkyl halidespt_PT
dc.subjectSolvent effectspt_PT
dc.subjectKAT equationpt_PT
dc.titleQuantifying solvent effects through QSPR: A new look over different model equationspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleESTUDOS DE REACTIVIDADE DE COMPOSTOS HALOGENADOS EM SOLVENTES PRÓTICOS, APRÓTICOS E LÍQUIDOS IÓNICOS
oaire.awardURIinfo:eu-repo/grantAgreement/FCT//SFRH%2FBD%2F23867%2F2005/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FMulti%2F00612%2F2013/PT
oaire.citation.endPage8pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleJournal of Molecular Liquidspt_PT
oaire.citation.volume291pt_PT
oaire.fundingStream5876
person.familyNameElvas Leitao
person.familyNamemartins
person.givenNameRuben
person.givenNamefilomena
person.identifier.ciencia-idF41B-8A26-88D4
person.identifier.ciencia-id7F12-A33A-EBAB
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.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublicationa2fde0f8-54f8-445d-9015-315e0e4ba68b
relation.isAuthorOfPublication.latestForDiscoverya2fde0f8-54f8-445d-9015-315e0e4ba68b
relation.isProjectOfPublication6453413e-08d5-4b30-a996-b44039d4c306
relation.isProjectOfPublication718254be-c925-40e1-befc-ef8ab5913a8e
relation.isProjectOfPublication.latestForDiscovery718254be-c925-40e1-befc-ef8ab5913a8e

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
Quantifying_RELeitao.pdf
Size:
534.46 KB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

ISEL - Eng. Quim. Biol. - Artigos