Quantum chemistry study on the destruction mechanism of 2,3,7,8-TCDD by OH and O3 radicals》.pdf

Chemosphere 92 (2013) 293–298 Contents lists available at SciVerse ScienceDirect Chemosphere journal homepage: www.elsevier .com/locate/chemosphere Quantum chemistry study on the destruction mechanism of 2,3,7,8-TCDD by OH and O3 radicals Zhengcheng Wen a,⇑, Zhihua Wang b, Jiangrong Xu a, Yang Liu a, Kefa Cen b a College of Science, Hangzhou Dianzi University, Hangzhou 310018, China b State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027, China h i g h l i g h t s The destruction mechanism of 2,3,7,8-TCDD by OH and O3 was investigated in detail. OH radical degraded 2,3,7,8-TCDD via substituting chlorine at the 2,3,7,8 positions. O3 radical degraded 2,3,7,8-TCDD via destructing C@C bonds and aromatic ring. The rate constant of OH degrading 2,3,7,8-TCDD was much higher than that of O . 3 OH radical have much stronger ability to degrade 2,3,7,8-TCDD than O3 radical. a r t i c l e i n f o a b s t r a c t Article history: Due to its fundamental importance, the destruction mechanism of the dioxins, as exemplified by 2,3,7,8- Received 26 September 2012 TCDD, by OH and O3 radicals was investigated in detail employing Quantum Chemical Calculations in this Received in revised form 4 March 2013 paper. Theoretical results showed that, OH radical degraded 2,3,7,8-TCDD via substituting chlorine at the Accepted 16 March 2013 2,3,7,8 positions, while O3 radical degraded 2,3,7,8-TCDD via destructing C@C bo