Article ID Journal Published Year Pages File Type
52427 Catalysis Communications 2007 7 Pages PDF
Abstract

Alkylation of the methyl group of toluene was modeled at the B3LYP/6-311++G∗∗ level. In the presence of Na2; the model basic catalyst, the methyl group is more active for the Na/H exchange than the H atoms at the aromatic ring. The PhCH2Na molecule formed is next alkylated by ethene to produce PhC3H6Na. This needs a 30 kcal/mol barrier to be overcome. Finally, the Na/H exchange between PhC3H6Na and (unreacted) toluene molecules proceeds through a 18 kcal/mol barrier and ca. 10 kcal/mol is released. The study has confirmed the basic alkylation scheme proposed by Pines, Vesely, and Ipatieff more than 50 years ago.

Related Topics
Physical Sciences and Engineering Chemical Engineering Catalysis
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