A theoretical investigation on the methylation of methylbenzenes on zeolites

被引：52

作者：

Arstad, B

Kolboe, S

Swang, O

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

[2] SINTEF Appl Chem, Dept Hydrocarbon Proc Chem, N-0314 Oslo, Norway

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 49期

关键词：

D O I：

10.1021/jp020851o

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Methylation of different methylbenzenes on a zeotype acid catalyst has been investigated through quantum chemical calculations on a cluster model. The activation energy for methylation decreases as the number of methyl groups already in place on the benzene increases. Implications for the mechanism of the methanol-to-hydrocarbon (MTH) reaction are discussed.

引用

页码：12722 / 12726

页数：5

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