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

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 fo...

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Bibliographic Details
Published in:Journal of environmental sciences (China) 2012, Vol.24 (1), p.147-151
Main Authors: Jiang, Lei, Xu, Yisheng, Yin, Baohui, Bai, Zhipeng
Format: Article
Language:English
Subjects:
CCSD（T）
Cyclohexenes - chemistry
gases
keto-limonene
Limonene
ozone
Ozone - chemistry
Terpenes - chemistry
transition state theory
van der Waals forces
从头计算方法
双键
反应机制
实验数据
臭氧
过渡态理论
速率常数
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Summary: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 3.51×10-16 cm 3/（molecule·sec）,which was in a good agreement with the experimental data.
ISSN:1001-0742
1878-7320
DOI:10.1016/S1001-0742(11)60738-9