title: The atmospheric degradation pathways of BrCH2O2: computational calculation on mechanisms of the reaction with HO2.
abstract: Mechanisms for the atmospheric degradation reaction of BrCH2O2+HO2 were investigated using quantum chemistry methods. The result indicates that the dominant product is BrCH2OOH+O2((3)Σ). While CH2O+HBr+O3, BrCHO+OH+HO2 and CH2O+Br+HO3 will be competitive to a certain extent in the atmosphere. Meanwhile, the nascent product - BrCH2OOH reacts easily with OH radicals leading to BrCH2O2 again under the atmospheric conditions. Moreover, OH radicals could act as a catalyst in the net reaction of BrCH2OOH→BrCHO+H2O. Thus the proposed product BrCHO+H2O+O2 in the experiment might be generated from the subsequent reaction of BrCH2OOH with extra OH radicals. Comparisons indicate that halogen substitution effect makes minor contributions to the XCH2O2 (X=H, F, Cl and Br)+HO2 reactions in the atmosphere.
authors.affiliation: School of Environmental and Municipal Engineering, Qingdao Technological University, Fushun Road 11, Qingdao, Shandong 266033, PR China. Electronic address: yizhentang2009@gmail.com.
authors.forename: Yizhen
authors.initials: Y
authors.lastname: Tang
authors.affiliation: College of Chemistry and Environmental Engineering, Hubei Normal University, Cihu Road 11, Huangshi, Hubei 435002, PR China.
authors.forename: Jingyu
authors.initials: J
authors.lastname: Sun
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, PR China.
authors.forename: Yunju
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, PR China.
authors.forename: Rongshun
authors.initials: R
authors.lastname: Wang
mesh_terms: D001272:Atmosphere / Q000737:chemistry*; D006842:Hydrocarbons, Brominated / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D006842:Hydrocarbons, Brominated; D014867:Water; D017665:Hydroxyl Radical; D010100:Oxygen
keywords: BrCH(2)O(2); Degradation reaction; HO(2); Mechanisms