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Quantum chemistry study on the mechanism of the reaction between ozone and 2,3,7,8‐TCDD
Author(s) -
Wen Zhengcheng,
Wang Zhihua,
Xu Jiangrong,
Zhou Junhu,
Cen Kefa
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22623
Subject(s) - chemistry , benzene , ozone , computational chemistry , reaction mechanism , quantum chemical , quantum chemistry , quantum , activation energy , thermodynamics , molecule , organic chemistry , catalysis , quantum mechanics , physics
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 O 3 (16.64 kcal/mol). This indicated that, by comparison with benzene, 2,3,7,8‐TCDD could be more efficiently destructed by O 3 . The reason for this result was also discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011