Comparison between Alkylation and Transalkylation Reactions Using ab Initio Approach

Abstract

This study concerns thermodynamic and kinetic regularities of benzene alkylation with propylene and diisopropylbenzene transalkylation by investigating reaction mechanism. For each step, thermodynamic parameters, such as pre-exponential factor and activation energy were determined. Ab initio approach was used for this purpose. Also effects of solvation and ions formation were taken into account. Finally, comparative analysis of two processes was made

Modeling of Benzene with Ethylene Alkylation

“…The degree of compensation for the same group of reactions differs approximately by 1% [17][18][19]. Thus, it is possible to identify the number of pseudocomponents: the heavy compounds which are composed of individual components such as tetra-, penta-, hexaethylbenzene and diphenylethane; monoalkylates (butylbenzene, n-propylbenzene, cumene), dialkylates (ethylcumene, ethylbutylbenzene), xylenes (o-, m-, pxylene), cyclic and dicyclic hydrocarbons.…”