Lei Jiang, Yisheng Xu, Baohui Yin, Zhipeng Bai
College of Environmental Sciences and Engineering, Peking University, Beijing 100871, China.
Journal of environmental sciences (China) 2012The 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 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) cm3/(molecule x sec), which was in a good agreement with the experimental data.
Lei Jiang, Yisheng Xu, Baohui Yin, Zhipeng Bai. Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene. Journal of environmental sciences (China). 2012;24(1):147-51
PMID: 22783626
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