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Properties of the tert-butyl halide solvolysis transition states

2021-02-07Journal article Restricted access
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dc.contributor.authorAbraham, Mchael
dc.contributor.authorMartins, Filomena
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMoreira, Luís
dc.date.accessioned2021-04-28T09:14:45Z
dc.date.available2021-04-28T09:14:45Z
dc.date.issued2021-02-07
dc.description.abstractWe have obtained properties (or descriptors) of the transition states in the solvolysis of tert-butyl chloride, bromide and iodide. We show that all three transition states, in both protic and in aprotic solvents, are highly dipolar and are strong hydrogen bond acids and strong hydrogen bond bases, except for the tert-butyl iodide transition state in aprotic solvents, which has a rather low hydrogen bond acidity. Thus, the transition states are stabilized by solvents that are hydrogen bond bases (nucleophiles) and are hydrogen bond acids (electrophiles). We show also that the partition of the transition states between water and solvents is aided by both nucleophilic and electrophilic solvents and conclude that the rate of solvolysis of the three halides is increased by both nucleophilic and electrophilic solvents.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationABRAHAM, Michael H.; [et al] – Properties of the tert-butyl halide solvolysis transition states. Physical Chemistry Chhemical Physics. ISSN 1463-9076. Vol. 23, N.º 5 (2021), pp. 3311-3320pt_PT
dc.identifier.doi10.1039/d0cp05099gpt_PT
dc.identifier.eissn1463-9084
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/10400.21/13236
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherRoyal Society of Chemistrypt_PT
dc.relationUIDB/00100/2020 - FCTpt_PT
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlepdf/2021/cp/d0cp05099gpt_PT
dc.subjectPropertiespt_PT
dc.subjectTert-butylpt_PT
dc.subjectNucleophilicpt_PT
dc.subjectElectrophilicpt_PT
dc.titleProperties of the tert-butyl halide solvolysis transition statespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage3320pt_PT
oaire.citation.issue5pt_PT
oaire.citation.startPage3311pt_PT
oaire.citation.titlePhysical Chemistry Chhemical Physicspt_PT
oaire.citation.volume23pt_PT
person.familyNameAbraham
person.familyNamemartins
person.familyNameElvas Leitao
person.givenNameMchael
person.givenNamefilomena
person.givenNameRuben
person.identifier.ciencia-id7F12-A33A-EBAB
person.identifier.ciencia-idF41B-8A26-88D4
person.identifier.orcid0000-0002-4579-8621
person.identifier.orcid0000-0003-4189-1228
person.identifier.orcid0000-0002-2196-412X
person.identifier.ridE-6287-2012
person.identifier.ridD-2452-2009
person.identifier.scopus-author-id17342433200
person.identifier.scopus-author-id55667178200
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublicationbe90d5de-f8bd-40ce-97be-dcb4fd9a216e
relation.isAuthorOfPublicationa2fde0f8-54f8-445d-9015-315e0e4ba68b
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublication.latestForDiscoverybe90d5de-f8bd-40ce-97be-dcb4fd9a216e

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