Journal
CHEMOSPHERE
Volume 153, Issue -, Pages 262-269Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.chemosphere.2016.03.043
Keywords
TBBPA; OH radical; Oxidation; Decomposition; Rate constants
Categories
Funding
- National Natural Science Foundation of China [21477065, 21077067]
- Fundamental Research Funds of Shandong University [2014JC014]
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Detailed mechanism of the OH-initiated transformation of tetrabromobisphenol A (TBBPA) has been investigated by quantum chemical methods in this paper. Abstraction reactions of hydrogen atoms from the OH groups and CH3 groups of TBBPA are the dominant pathways of the initial reactions. The produced phenolic-type radical and alkyl-type radical may transfer to 4,4'-(ethene-1,1-diyl)bis(2,6-dibromophenol), 4-acetyl-2,6-dibromophenol and 2,6-dibromobenzoquinone at high temperature. In water, major products are 2,6-dibromo-p-hydroquinone, 4-isopropylene-2,6-dibromophenol and 4-(2-hydroxyisopropyl)-2,6-dibromophenol resulting from the addition reactions. Total rate constants of the initial reaction are 1.02 x 10(-12) cm(3) molecule(-1) s(-1) in gas phase and 1.93 x 10(-12) cm(3) molecule(-1) s(-1) in water at 298 K. (C) 2016 Elsevier Ltd. All rights reserved.
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