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• W3036639583 startingPage "123229" @default.
• W3036639583 abstract "Polybrominated dibenzo-p-dioxins/dibenzofurans (PBDD/Fs) that form during industrial thermal processes, such as the cement kiln co-processing of BDE-209, are highly toxic contaminants. Nevertheless, the formation mechanisms of octa-brominated dioxins/furans (OBDD/Fs), most PBDD/F congeners, and one precursor of the more toxic lower PBDD/Fs from BDE-209 have received little attention. In cement kiln co-processes, the Ca2+-mediated regulation of OBDD/F formation is still debated. In this study, simulation experiments revealed that the average brominating degree of PBDD/Fs was 7.8, indicating that OBDD/Fs are dominant congeners (93.6 % median). Density functional theory (DFT) calculations found a new transition state (TS1) with a lower energy barrier than that found in a previous study. Three major OBDD/F formation reactions suggested that the presence of Ca2+ was thermodynamically beneficial to the formation of OBDD/Fs. This promotion effect can be attributed to the transfer of electron density leading to a change in the Mayer bond order (MBO) among elements when Ca2+ was bound. Intriguingly, in the transition state structures of the Ca2+-bound and Ca2+-free systems, the MBO difference among the old and new bonds can reveal the difficulty of Ca2+-mediated OBDD/F formation reactions from BDE-209." @default.
• W3036639583 created "2020-06-25" @default.
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• W3036639583 date "2020-12-01" @default.
• W3036639583 modified "2023-10-12" @default.
• W3036639583 title "Ca2+ mediated mechanism of octa-brominated dioxin/furan formation via BDE-209 thermolysis: Introducing the Mayer bond order difference" @default.
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• W3036639583 doi "https://doi.org/10.1016/j.jhazmat.2020.123229" @default.
• W3036639583 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32585521" @default.
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