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Publication details

Document type
Journal articles

Document subtype
Full paper

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

Participants in the publication
Rodrigo Aleixo (Author)
Ruben Elvas-Leitão (Author)
CQE-Ciências - Centro de Química Estrutural-Ciências
Filomena Martins (Author)
Dep. Química e Bioquímica
CQB - Centro de Química e Bioquímica 
Ana P. Carvalho (Author)
Dep. Química e Bioquímica
CQB - Centro de Química e Bioquímica 
Amadeu Brigas (Author)
Ricardo Nunes (Author)
Auguste Fernandes (Author)
João Rocha (Author)
Angela Martins (Author)
Nelson Nunes (Author)

Scope
International

Refereeing
Yes

Summary
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.\\n\\nCatalytic 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.

Date of Submisson/Request
2019-04-10
Date of Acceptance
2019-06-29
Date of Publication
2019-10

Institution
FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DE LISBOA

Where published
Molecular Catalysis

Publication Identifiers
ISSN - 2468-8231

Publisher
Elsevier BV

Volume
476

Number of pages
12
Starting page
110495
Last page
110507

Document Identifiers
URL - http://dx.doi.org/10.1016/j.mcat.2019.110495
DOI - https://doi.org/10.1016/j.mcat.2019.110495

Rankings
SCIMAGO Q2 (2019) - 0.906 - Catalysis
SCIMAGO Q1 (2019) - 0.906 - Physical and Theoretical Chemistry
Web Of Science Q2 (2019) - 3.687 - Physical Chemistry

Keywords
QSPR analysis Hierarchical BEA Friedel-Crafts acylation Kinetic modelling Nonlinear regression


Export

APA
Rodrigo Aleixo, Ruben Elvas-Leitão, Filomena Martins, Ana P. Carvalho, Amadeu Brigas, Ricardo Nunes, Auguste Fernandes, João Rocha, Angela Martins, Nelson Nunes, (2019). Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites. Molecular Catalysis, 476, 110495-110507. ISSN 2468-8231. eISSN . http://dx.doi.org/10.1016/j.mcat.2019.110495

IEEE
Rodrigo Aleixo, Ruben Elvas-Leitão, Filomena Martins, Ana P. Carvalho, Amadeu Brigas, Ricardo Nunes, Auguste Fernandes, João Rocha, Angela Martins, Nelson Nunes, "Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites" in Molecular Catalysis, vol. 476, pp. 110495-110507, 2019. 10.1016/j.mcat.2019.110495

BIBTEX
@article{40244, author = {Rodrigo Aleixo and Ruben Elvas-Leitão and Filomena Martins and Ana P. Carvalho and Amadeu Brigas and Ricardo Nunes and Auguste Fernandes and João Rocha and Angela Martins and Nelson Nunes}, title = {Zooming in with QSPR on Friedel-Crafts acylation reactions over modified BEA zeolites}, journal = {Molecular Catalysis}, year = 2019, pages = {110495-110507}, volume = 476 }