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Publication details

Document type
Journal articles

Document subtype
Full paper

Title
Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites

Participants in the publication
Ruben Elvas-Leitão (Author)
CQE-Ciências - Centro de Química Estrutural-Ciências
Filomena Martins (Author)
Dep. Química e Bioquímica
CQE-Ciências - Centro de Química Estrutural-Ciências
Leonor Borbinha (Author)
Catarina Marranita (Author)
Angela Martins (Author)
Nelson Nunes (Author)

Scope
International

Refereeing
Yes

Summary
Attempts to optimize heterogeneous catalysis often lack quantitative comparative analysis.\\\\\\\\nThe 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.

Date of Submisson/Request
2020-11-15
Date of Acceptance
2020-11-30
Date of Publication
2020-12-02

Where published
Molecules

Publication Identifiers

Publisher
MDPI AG

Volume
25
Number
23

Starting page
5682
Last page
5693

Document Identifiers
DOI - https://doi.org/10.3390/molecules25235682
URL - http://dx.doi.org/10.3390/molecules25235682

Rankings
SCIMAGO Q2 (2019) - 0.698 - Chemistry, Miscellaneous
Web Of Science Q2 (2019) - 3.267 - Chemistry, Multidisciplinary

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

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APA
Ruben Elvas-Leitão, Filomena Martins, Leonor Borbinha, Catarina Marranita, Angela Martins, Nelson Nunes, (2020). Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites. Molecules, 25, 5682-5693. http://dx.doi.org/10.3390/molecules25235682

IEEE
Ruben Elvas-Leitão, Filomena Martins, Leonor Borbinha, Catarina Marranita, Angela Martins, Nelson Nunes, "Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites" in Molecules, vol. 25, pp. 5682-5693, 2020. 10.3390/molecules25235682

BIBTEX
@article{50029, author = {Ruben Elvas-Leitão and Filomena Martins and Leonor Borbinha and Catarina Marranita and Angela Martins and Nelson Nunes}, title = {Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites}, journal = {Molecules}, year = 2020, pages = {5682-5693}, volume = 25 }