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

doi:10.1016/j.mcat.2018.12.019

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

Producción científica: Contribución a una revista › Artículo en revista científica indexada › revisión exhaustiva

5 Citas (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 original	Inglés
Páginas (desde-hasta)	13-18
Número de páginas	6
Publicación	Molecular Catalysis
Volumen	466
DOI	https://doi.org/10.1016/j.mcat.2018.12.019
Estado	Publicada - abr. 2019

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© 2019 Elsevier B.V.

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@article{7fcdee1c414041a198992956eaa10245,

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

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.",

keywords = "Carbocation intermediate stability, Catalytic cracking, Hydron transfer, Molecular simulation, Y-zeolite",

author = "Astrid Sanchez and Susana Ramirez and Wilber Silva and Espinal, {Juan F.}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = apr,

doi = "10.1016/j.mcat.2018.12.019",

language = "Ingl{\'e}s",

volume = "466",

pages = "13--18",

journal = "Molecular Catalysis",

issn = "2468-8231",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Prediction of 1,3,5-triisopropylbenzene cracking pattern through thermodynamic evaluation of products and protonation intermediates

AU - Sanchez, Astrid

AU - Ramirez, Susana

AU - Silva, Wilber

AU - Espinal, Juan F.

PY - 2019/4

Y1 - 2019/4

N2 - 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.

AB - 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.

KW - Carbocation intermediate stability

KW - Catalytic cracking

KW - Hydron transfer

KW - Molecular simulation

KW - Y-zeolite

UR - http://www.scopus.com/inward/record.url?scp=85059904187&partnerID=8YFLogxK

U2 - 10.1016/j.mcat.2018.12.019

DO - 10.1016/j.mcat.2018.12.019

M3 - Artículo en revista científica indexada

AN - SCOPUS:85059904187

SN - 2468-8231

VL - 466

SP - 13

EP - 18

JO - Molecular Catalysis

JF - Molecular Catalysis

ER -

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

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