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

    Research output: Contribution to journalArticle in an indexed scientific journalpeer-review

    4 Scopus citations

    Abstract

    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.

    Original languageEnglish
    Pages (from-to)13-18
    Number of pages6
    JournalMolecular Catalysis
    Volume466
    DOIs
    StatePublished - Apr 2019

    Bibliographical note

    Publisher Copyright:
    © 2019 Elsevier B.V.

    Keywords

    • Carbocation intermediate stability
    • Catalytic cracking
    • Hydron transfer
    • Molecular simulation
    • Y-zeolite

    Types Minciencias

    • Artículos de investigación con calidad A1 / Q1

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