Prediction of 1,3,5-triisopropylbenzene cracking pattern through thermodynamic evaluation of products and protonation intermediates

Astrid Sanchez, Susana Ramirez, Wilber Silva, Juan F. Espinal

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

1 Cita (Scopus)

Resumen

1,3,5-triisopropylbenzene (TIPB) has been employed as a model compound for evaluation of kinetics, diffusion, and deactivation of Y-zeolite during fluidized catalytic cracking. Given the wide experimental information regarding the TIPB cracking, this molecule has been selected for the thermodynamic evaluation of different cracking reactions taking into account the stability of proposed products and possible carbonium intermediates using molecular modeling by means of ONIOM method implemented in Gaussian 09. Computational results indicate that, although some products seem to be favored by Gibbs energy values, and relatively low enthalpy requirements, they are not main products in the real distribution given the instability of formed carbonium intermediates.

Idioma originalInglés
Páginas (desde-hasta)13-18
Número de páginas6
PublicaciónMolecular Catalysis
Volumen466
DOI
EstadoPublicada - abr. 2019
Publicado de forma externa

Nota bibliográfica

Publisher Copyright:
© 2019 Elsevier B.V.

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