Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene

被引：10
|
作者：
Jiang, Lei [1 ,2 ]
Xu, Yisheng [1 ]
Yin, Baohui [1 ]
Bai, Zhipeng [1 ]
机构：
[1] Chinese Res Inst Environm Sci, State Key Lab Environm Criteria & Risk Assessment, Beijing 100012, Peoples R China
[2] Peking Univ, Coll Environm Sci & Engn, Beijing 100871, Peoples R China
来源：
JOURNAL OF ENVIRONMENTAL SCIENCES | 2012年 / 24卷 / 01期
基金：
中国国家自然科学基金;
关键词：
keto-limonene; O-3; transition state theory; GAS-PHASE REACTIONS; SECONDARY ORGANIC AEROSOL; OH ADDITION; ATMOSPHERIC OXIDATION; KINETIC MECHANISM; AB-INITIO; OZONOLYSIS; ISOPRENE; NITROGEN; PRODUCT;
D O I：
10.1016/S1001-0742(11)60738-9
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
The reaction mechanism of ozone (O-3) addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods. Two different possibilities for O-3 addition to the double bond were considered and two corresponding van der Waals complexes (Complex 1 and Complex 2) were found for 1-endo and 2-endo. The rate constants were calculated using the transition state theory at the CCSD(T)/6-31G(d) + CF//B3LYP/6-31G(d,p) level. The high-pressure limit of the total rate constant at 298 K was 3.51 x 10(-16) cm(3)/(molecule.sec), which was in a good agreement with the experimental data.
引用
收藏
页码：147 / 151
页数：5
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