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Alkylation of the toluene methyl group: A DFT study

Paper ID Volume ID Publish Year Pages File Format Full-Text
52427 46874 2007 7 PDF Available
Title
Alkylation of the toluene methyl group: A DFT study
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.

Keywords
Alkylation; Basic; Catalysis; DFT; Side chain; Toluene
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 8, Issue 9, September 2007, Pages 1354–1360
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
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