Yang, JZ; Yang, YF; Xie, Z; Yu, HB; Huang, QF; Xu, Y; He, J; Wen, T; Liu, QQ in [Yang, Jinzhong; Yang, Yufei; Xie, Zhen; Huang, Qifei; Xu, Ya; He, Jie; Liu, Qingqing] Chinese Res Inst Environm Sci, State Key Lab Environm Criteria & Risk Assessment, Beijing 100012, Peoples R China; [Yang, Jinzhong] Beijing Normal Univ, Coll Water Sci, Beijing 100875, Peoples R China; [Yu, Haibin] China Natl Environm Monitoring Ctr, Beijing 100012, Peoples R China; [Wen, Tao] North China Elect Power Univ, Coll Environm Sci & Engn, MOE Key Lab Resources & Environm Syst Optimizat, Beijing 102206, Peoples R China published Ca2+ mediated mechanism of octa-brominated dioxin/furan formation via BDE-209 thermolysis: Introducing the Mayer bond order difference in 2020.0, Cited 55.0. Product Details of 101-84-8. The Name is Diphenyl oxide. Through research, I have a further understanding and discovery of 101-84-8.
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.
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