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：
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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.
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页码：18 / 24
页数：6
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