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

Detalhes bibliográficos
Autor(a) principal: Aleixo, Odrigo
Data de Publicação: 2019
Outros Autores: Elvas Leitao, Ruben, Martins, Filomena, Carvalho, Ana, Brigas, Amadeu Fernandes, Nunes, Ricardo, Fernandes, Auguste, Rocha, Joao, Martins, Angela, Nunes, Nelson
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.21/11476
Resumo: The 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.
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spelling Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolitesQSPR analysisHierarchical BEAFriedel-Crafts acylationKinetic modellingNonlinear regressionThe 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.ElsevierRCIPLAleixo, OdrigoElvas Leitao, RubenMartins, FilomenaCarvalho, AnaBrigas, Amadeu FernandesNunes, RicardoFernandes, AugusteRocha, JoaoMartins, AngelaNunes, Nelson2020-04-17T18:56:46Z2019-102019-10-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.21/11476engALEIXO, 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. 1-122468-823110.1016/j.mcat.2019.110495metadata only accessinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-08-03T10:02:46Zoai:repositorio.ipl.pt:10400.21/11476Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:19:43.420034Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
title Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
spellingShingle Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
Aleixo, Odrigo
QSPR analysis
Hierarchical BEA
Friedel-Crafts acylation
Kinetic modelling
Nonlinear regression
title_short Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
title_full Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
title_fullStr Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
title_full_unstemmed Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
title_sort Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites
author Aleixo, Odrigo
author_facet Aleixo, Odrigo
Elvas Leitao, Ruben
Martins, Filomena
Carvalho, Ana
Brigas, Amadeu Fernandes
Nunes, Ricardo
Fernandes, Auguste
Rocha, Joao
Martins, Angela
Nunes, Nelson
author_role author
author2 Elvas Leitao, Ruben
Martins, Filomena
Carvalho, Ana
Brigas, Amadeu Fernandes
Nunes, Ricardo
Fernandes, Auguste
Rocha, Joao
Martins, Angela
Nunes, Nelson
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv RCIPL
dc.contributor.author.fl_str_mv Aleixo, Odrigo
Elvas Leitao, Ruben
Martins, Filomena
Carvalho, Ana
Brigas, Amadeu Fernandes
Nunes, Ricardo
Fernandes, Auguste
Rocha, Joao
Martins, Angela
Nunes, Nelson
dc.subject.por.fl_str_mv QSPR analysis
Hierarchical BEA
Friedel-Crafts acylation
Kinetic modelling
Nonlinear regression
topic QSPR analysis
Hierarchical BEA
Friedel-Crafts acylation
Kinetic modelling
Nonlinear regression
description The 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.
publishDate 2019
dc.date.none.fl_str_mv 2019-10
2019-10-01T00:00:00Z
2020-04-17T18:56:46Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.21/11476
url http://hdl.handle.net/10400.21/11476
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv ALEIXO, 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. 1-12
2468-8231
10.1016/j.mcat.2019.110495
dc.rights.driver.fl_str_mv metadata only access
info:eu-repo/semantics/openAccess
rights_invalid_str_mv metadata only access
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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