Theoretical study on the reaction mechanism of ozone addition to the double bonds of keto-limonene
Lei Jiang , Yisheng Xu
,
Baohui Yin
,
Zhipeng Bai
DOI:10.1016/S1001-0742(11)60738-9
Received ,Revised , Accepted , Available online January 07, 2012
Volume 24,2012,Pages 147-151
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.
