Mechanistic and kinetic investigation on OH-initiated oxidation of tetrabromobisphenol A.
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 × 10(-12) cm(3) molecule(-1) s(-1) in gas phase and 1.93 × 10(-12) cm(3) molecule(-1) s(-1) in water at 298 K.
['He|Maoxia|M|', 'Li|Xin|X|', 'Zhang|Shiqing|S|', 'Sun|Jianfei|J|', 'Cao|Haijie|H|', 'Wang|Wenxing|W|']
D004785:Environmental Pollutants D052918:Environmental Restoration and Remediation D005411:Flame Retardants D007700:Kinetics D010084:Oxidation-Reduction D010636:Phenols D011075:Polybrominated Biphenyls D014867:Water
Oxidation TBBPA Rate constants Decomposition OH radical