Theoretical study on the reaction mechanism of (CH3)3CO+CO

被引：0

作者：

Hongmei Zhao

Chengke Sun

Rongchang Zhang

Hongmin Xi

Zonghe Li

机构：

[1] Beijing Normal University,Department of Chemistry

[2] Chinese Academy of Sciences,The Laboratory of Molecular Reaction Dynamics, Institute of Chemistry

[3] Beihua University,Department of Chemistry

[4] Qujing Normal University,Department of Chemistry

来源：

Science in China Series B: Chemistry | 2005年 / 48卷

关键词：

DFT; B3LYP; (CH; ); CO; radical;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The reaction mechanism of (CH3)3CO with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3LYP/6-31G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-31++G** level. The results show that the reaction is multi-channel and the reaction of (CH3)3CO radical with CO mostly produces (CH3)3C + CO2. The reaction could play a role in eliminating air pollution.

引用

页码：18 / 24

页数：6

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