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Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene |
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| Authors: | Lei Jiang Yisheng Xu Baohui Yin and Zhipeng Bai |
| Institution: | College of Environmental Sciences and Engineering, Peking University, Beijing 100871, China; State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China;State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China;State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China;State Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China |
| Abstract: | The reaction mechanism of ozone (O3) addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods. Two different possibilities for O3 addition to the double bond were considered and two corresponding van derWaals 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 cm3/(molecule sec), which was in a good agreement with the experimental data. |
| Keywords: | keto-limonene O3 transition state theory |
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