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.
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