title: Mechanistic and kinetic investigation on OH-initiated oxidation of tetrabromobisphenol A.
abstract: 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.
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China.
authors.forename: Maoxia
authors.initials: M
authors.lastname: He
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China.
authors.forename: Xin
authors.initials: X
authors.lastname: Li
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China.
authors.forename: Shiqing
authors.initials: S
authors.lastname: Zhang
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China.
authors.forename: Jianfei
authors.initials: J
authors.lastname: Sun
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China. Electronic address: caohj1582@hotmail.com.
authors.forename: Haijie
authors.initials: H
authors.lastname: Cao
authors.affiliation: Environment Research Institute, Shandong University, Jinan, 250100, PR China.
authors.forename: Wenxing
authors.initials: W
authors.lastname: Wang
mesh_terms: D004785:Environmental Pollutants / Q000737:chemistry*; D052918:Environmental Restoration and Remediation / Q000379:methods*; D005411:Flame Retardants / Q000032:analysis / Q000378:metabolism*; D007700:Kinetics; D010084:Oxidation-Reduction; D010636:Phenols / Q000737:chemistry*; D011075:Polybrominated Biphenyls / Q000737:chemistry*; D014867:Water
chemical_list: D004785:Environmental Pollutants; D005411:Flame Retardants; D010636:Phenols; D011075:Polybrominated Biphenyls; D014867:Water; C038964:2,6-dibromophenol; C020806:tetrabromobisphenol A
keywords: Decomposition; OH radical; Oxidation; Rate constants; TBBPA