A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite.

AM, Vos; X, Rozanska; RA, Schoonheydt; Santen RA, van; F, Hutschka; J, Hafner

doi:10.1021/ja001981i

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A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite.

Shared by NobleBlocks on Mar 1, 2001 • 12:00 AM UTC

Authors:

Vos AM

Rozanska X

Schoonheydt RA

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...

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