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

2019-10Journal article Restricted access
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dc.contributor.authorAleixo, Odrigo
dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.contributor.authorCarvalho, Ana
dc.contributor.authorBrigas, Amadeu Fernandes
dc.contributor.authorNunes, Ricardo
dc.contributor.authorFernandes, Auguste
dc.contributor.authorRocha, Joao
dc.contributor.authorMartins, Angela
dc.contributor.authorNunes, Nelson
dc.date.accessioned2020-04-17T18:56:46Z
dc.date.available2020-04-17T18:56:46Z
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.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationALEIXO, Odrigo; [et al] – Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites. Molecular Catalysis. ISSN 2468-8231. Vol. 476 (2019), pp. 1-12pt_PT
dc.identifier.doi10.1016/j.mcat.2019.110495pt_PT
dc.identifier.issn2468-8231
dc.identifier.urihttp://hdl.handle.net/10400.21/11476
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherElsevierpt_PT
dc.relationPEst OE/QUI/UI10612/2013 - FCTpt_PT
dc.relationUID/Multi/00612/2019 - FCTpt_PT
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dc.subjectQSPR analysispt_PT
dc.subjectHierarchical BEApt_PT
dc.subjectFriedel-Crafts acylationpt_PT
dc.subjectKinetic modellingpt_PT
dc.subjectNonlinear regressionpt_PT
dc.titleZooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolitespt_PT
dc.typejournal article
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oaire.citation.endPage12pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleMolecular Catalysispt_PT
oaire.citation.volume476pt_PT
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project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsclosedAccesspt_PT
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