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Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites

2019-10Journal article Restricted
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dc.contributor.authorAleixo, Odrigo
dc.contributor.authorElvas-Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.contributor.authorCarvalho, Ana P.
dc.contributor.authorBrigas, Amadeu
dc.contributor.authorNunes, Ricardo
dc.contributor.authorFernandes, Auguste
dc.contributor.authorRocha, Joao
dc.contributor.authorMartins, Angela
dc.contributor.authorNunes, Nelson
dc.date.accessioned2020-07-24T10:51:31Z
dc.date.available2020-07-24T10:51:31Z
dc.date.issued2019-10
dc.description.abstractThe catalytic behaviour of hierarchical BEA zeolites with Si/Al ratio of 12.5 and 32 was studied in Friedel-Crafts acylation reactions using furan, anisole and pyrrole as substrates and acetic anhydride as acylating agent. Hierarchical BEA samples were submitted to alkaline and alkaline + acid treatments. Kinetic modelling using nonlinear regressions applied to a simplified Langmuir-Hinshelwood equation showed that the Si/Al ratio of the parent materials strongly influenced the catalytic behaviour. Catalytic results were correlated with physicochemical properties using a Quantitative Structure-Property Relationship (QSPR) methodology. This approach provided detailed information about the role of key properties on the catalytic behaviour, and pointed out which properties should be modified through direct synthesis and/or post-synthesis treatments to obtain materials with optimized catalytic performance.
dc.description.sponsorshipFundacdo para a Ciencia e a Tecnologia (FCT), Portugal [PEst OE/QUI/UI10612/2013, UID/MULTI/00612/2013, UID/Multi/00612/2019, UID/QUI/00100/2013]
dc.description.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.1016/j.mcat.2019.110495
dc.identifier.issn2468-8231
dc.identifier.urihttp://hdl.handle.net/10400.1/14237
dc.language.isoeng
dc.peerreviewedyes
dc.publisherElsevier
dc.subjectFine chemicals synthesis
dc.subjectSolid solvents
dc.subjectBeta-zeolite
dc.subjectCatalysts
dc.subjectAnisole
dc.subjectDesilication
dc.subjectAcetylation
dc.subjectNmr
dc.subjectMor
dc.subjectPerformance
dc.subjectQSPR analysis
dc.subjectHierarchical BEA
dc.subjectFriedel-Crafts acylation
dc.subjectKinetic modelling
dc.subjectNonlinear regression
dc.titleZooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FMulti%2F00612%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FQUI%2F00100%2F2013/PT
oaire.citation.startPageUNSP 110495
oaire.citation.titleMolecular Catalysis
oaire.citation.volume476
oaire.fundingStream5876
oaire.fundingStream5876
person.familyNameBrigas
person.givenNameAmadeu
person.identifier.orcid0000-0003-4875-4453
person.identifier.ridE-1897-2012
person.identifier.scopus-author-id6701450565
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.rightsrestrictedAccess
rcaap.typearticle
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relation.isAuthorOfPublication.latestForDiscovery7b0e903c-4730-497c-a012-f9fa0fc5e6dc
relation.isProjectOfPublicationeb2b096f-1272-4404-afed-801a53ce0157
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relation.isProjectOfPublication.latestForDiscoveryeb2b096f-1272-4404-afed-801a53ce0157

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