Role of the α-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2

被引：47

作者：

da Silva, Gabriel ^{[1
]}

Bozzelli, Joseph W. ^{[2
]}

机构：

[1] Univ Melbourne, Dept Chem & Biomol Engn, Melbourne, Vic 3010, Australia

[2] New Jersey Inst Technol, Dept Chem & Environm Sci, Newark, NJ 07102 USA

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 483卷 / 1-3期

关键词：

OXIDATION; CHEMISTRY; ENTHALPY; KINETICS; ENERGY; ENOLS;

D O I：

10.1016/j.cplett.2009.10.045

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：

The title reactions have been studied theoretically. At atmospheric conditions the acetaldehyde + HO2 reaction forms the alpha-hydroxyethylperoxy radical with rate constant of around 10(11) cm(3) mol(-1) s(-1). Further reaction of alpha-hydroxyethylperoxy with NO occurs for NO levels above around 10 ppb. Reaction with HO2 is therefore predicted to be a major sink of aldehydes in highly polluted areas, producing carboxylic acids and ozone. The reaction of vinyl alcohol with HO2 can be rapid at combustion temperatures, forming acetaldehyde + HO2 and alpha-hydroxyethyl + O-2 products. This reaction achieves the isomerization of vinyl alcohol to acetaldehyde at a faster rate than keto-enol tautomerization, given suitably high levels of HO2. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：25 / 29

页数：5

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