Quantum chemistry study on the mechanism of the reaction between ozone and 2,3,7,8‐TCDD |
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| Authors: | Zhengcheng Wen Zhihua Wang Jiangrong Xu Junhu Zhou Kefa Cen |
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| Affiliation: | 1. College of Science and State Key Laboratory of Clean Energy Utilization, Hangzhou Dianzi University, Hangzhou 310018, China;2. State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China;3. State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, ChinaTel: +86‐571‐87953162, Mob: +86‐13588461751, Fax: +86‐571‐87951616 |
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| Abstract: | Despite of its fundamental importance, the mechanism of the reaction between ozone and dioxins are still lack detailed investigation so far. It is well-known that quantum chemical calculation is a well-established method for investigating chemical reactions. In this article, quantum chemical calculation was employed to investigate the mechanism of the reaction between ozone and dioxins, as exemplified by 2,3,7,8-TCDD. The theoretical study showed that, 2,3,7,8-TCDD was gradually destructed by ozone via six cleavages of the CC bonds. All the six cleavages of the CC bonds were calculated and discussed in detail based on the theoretical calculations by the UB3LYP/6-31G(d) method. At the same time, the energies of stationary points along the reaction process were calculated by the UMP2/6-311g(d,p)//UB3LYP/6-31G(d) method and the activation energy was obtained. The obtained activation energy was 12.25 kcal/mol, which was lower than that of the reaction between benzene and O3(16.64 kcal/mol). This indicated that, by comparison with benzene, 2,3,7,8-TCDD could be more efficiently destructed by O3. The reason for this result was also discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | dioxin ozone 2,3,7,8‐TCDD quantum chemistry reaction mechanism |
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