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J Environ Sci (China). 2012;24(1):147-51.

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

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  • 1College of Environmental Sciences and Engineering, Peking University, Beijing 100871, 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 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.

PMID:
22783626
[PubMed - indexed for MEDLINE]
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