Tipo
Artigos em Revista
Tipo de Documento
Artigo Completo
Título
Probing Substrate/Catalyst Effects Using QSPR Analysis on Friedel-Crafts Acylation Reactions over Hierarchical BEA Zeolites
Participantes na publicação
Ruben Elvas-Leitão (Author)
CQE
Filomena Martins (Author)
Dep. Química e Bioquímica
CQE
Leonor Borbinha (Author)
Catarina Marranita (Author)
Angela Martins (Author)
Nelson Nunes (Author)
Resumo
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.
Data de Submissão/Pedido
2020-11-15
Data de Aceitação
2020-11-30
Data de Publicação
2020-12-02
Suporte
Molecules
Identificadores da Publicação
Editora
MDPI AG
Página Inicial
5682
Página Final
5693
Identificadores do Documento
DOI -
https://doi.org/10.3390/molecules25235682
URL -
http://dx.doi.org/10.3390/molecules25235682
Identificadores de Qualidade
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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