A Theoretical Study of the Alkylation Reaction of Toluene with Methanol Catalyzed by Acidic Mordenite

Vos, Ann; Rozanska, Xavier; A. Schoonheydt, Robert; A. van Santen, Rutger; Hutschka, François; Hafner, Juergen

doi:10.1021/ja001981i

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A Theoretical Study of the Alkylation Reaction of Toluene with Methanol Catalyzed by Acidic Mordenite

Published in Journal of the American Chemical Society • Mar 1, 2001

Authors:

Ann Vos

Xavier Rozanska

Robert A. Schoonheydt

Abstract

A theoretical study of the alkylation reaction of toluene with methanol catalyzed by the acidic Mordenite (Si/Al = 23) is reported. Cluster DFT as well as periodical structure DFT calculations have been performed. Full reaction energy diagrams of the elementary reaction steps that lead to the format...

Subject

Chemistry

Steric effects

Toluene

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