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

Research output: Contribution to journal › Article in an indexed scientific journal › peer-review

5 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 language	English
Pages (from-to)	13-18
Number of pages	6
Journal	Molecular Catalysis
Volume	466
DOIs	https://doi.org/10.1016/j.mcat.2018.12.019
State	Published - 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

Access to Document

10.1016/j.mcat.2018.12.019

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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",

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

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

volume = "466",

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journal = "Molecular Catalysis",

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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

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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

Abstract

Bibliographical note

Keywords

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