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Probing substrate/catalyst effects using QSPR analysis on friedel-crafts acylation reactions over hierarchical BEA zeolites

2020-12-02Journal article Open access
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dc.contributor.authorElvas Leitao, Ruben
dc.contributor.authorMartins, Filomena
dc.contributor.authorBorbinha, Leonor
dc.contributor.authorMarranita, Catarina
dc.contributor.authorMartins, Angela
dc.contributor.authorNunes, Nelson
dc.date.accessioned2021-01-13T15:55:17Z
dc.date.available2021-01-13T15:55:17Z
dc.date.issued2020-12-02
dc.description.abstractAttempts to optimize heterogeneous catalysis often lack quantitative comparative analysis. The use of kinetic modelling leads to rate (k) and relative sorption equilibrium constants (K), which can be further rationalized using Quantitative Structure-Property Relationships (QSPR) based on Multiple Linear Regressions (MLR). Friedel-Crafts acylation using commercial and hierarchical BEA zeolites as heterogeneous catalysts, acetic anhydride as the acylating agent, and a set of seven substrates with different sizes and chemical functionalities were herein studied. Catalytic results were correlated with the physicochemical properties of substrates and catalysts. From this analysis, a robust set of equations was obtained allowing inferences about the dominant factors governing the processes. Not entirely surprising, the rate and sorption equilibrium constants were found to be explained in part by common factors but of opposite signs: higher and stronger adsorption forces increase reaction rates, but they also make the zeolite active sites less accessible to new reactant molecules. The most relevant parameters are related to the substrates' molecular size, which can be associated with different reaction steps, namely accessibility to micropores, diffusion capacity, and polarizability of molecules. The relatively large set of substrates used here reinforces previous findings and brings further insights into the factors that hamper/speed up Friedel-Crafts reactions in heterogeneous media.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationELYAS-LEITÃO, Ruben; [et al] – Probing substrate/catalyst effects using QSPR analysis on friedel-crafts acylation reactions over hierarchical BEA zeolites. Molecules. ISSN 1420-3049. Vol. 25, N.º 23 (2020), pp. 1-12pt_PT
dc.identifier.doi10.3390/molecules25235682pt_PT
dc.identifier.issn1420-3049
dc.identifier.urihttp://hdl.handle.net/10400.21/12606
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherMDPIpt_PT
dc.relation.publisherversionfile:///C:/Users/f1546/Downloads/molecules-25-05682-v2%20(1).pdfpt_PT
dc.subjectQSPR analysispt_PT
dc.subjectHierarchical BEA;pt_PT
dc.subjectFriedel-Crafts acylation;pt_PT
dc.subjectKinetic modelling;Kinetic modelling;pt_PT
dc.subjectNonlinear regressionpt_PT
dc.titleProbing substrate/catalyst effects using QSPR analysis on friedel-crafts acylation reactions over hierarchical BEA zeolitespt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage12pt_PT
oaire.citation.issue23pt_PT
oaire.citation.startPage1pt_PT
oaire.citation.titleMoleculespt_PT
oaire.citation.volume25pt_PT
person.familyNameElvas Leitao
person.familyNamemartins
person.familyNameMartins
person.familyNameNunes
person.givenNameRuben
person.givenNamefilomena
person.givenNameAngela
person.givenNameNelson
person.identifier1344292
person.identifier.ciencia-idF41B-8A26-88D4
person.identifier.ciencia-id7F12-A33A-EBAB
person.identifier.ciencia-id781F-79D3-9070
person.identifier.ciencia-id1B16-7872-5A09
person.identifier.orcid0000-0002-2196-412X
person.identifier.orcid0000-0003-4189-1228
person.identifier.orcid0000-0003-1637-478X
person.identifier.orcid0000-0003-4499-0379
person.identifier.ridD-2452-2009
person.identifier.ridE-6287-2012
person.identifier.ridB-1775-2012
person.identifier.ridA-8516-2012
person.identifier.scopus-author-id55667178200
person.identifier.scopus-author-id17342433200
person.identifier.scopus-author-id7203013509
person.identifier.scopus-author-id11540776800
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication440b7129-d4d9-4225-a936-ca694c0984b6
relation.isAuthorOfPublicationa2fde0f8-54f8-445d-9015-315e0e4ba68b
relation.isAuthorOfPublication61c012c2-e555-4d7e-8fad-27b1facc34ca
relation.isAuthorOfPublication3541747c-0373-4a73-b1f3-77095e675385
relation.isAuthorOfPublication.latestForDiscoverya2fde0f8-54f8-445d-9015-315e0e4ba68b

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