PBCDD/F formation from radical/radical cross-condensation of 2-Chlorophenoxy with 2-Bromophenoxy, 2,4-Dichlorophenoxy with 2,4-Dibromophenoxy, and 2,4,6-Trichlorophenoxy with 2,4,6-Tribromophenoxy.
Identifieur interne : 000241 ( Main/Exploration ); précédent : 000240; suivant : 000242PBCDD/F formation from radical/radical cross-condensation of 2-Chlorophenoxy with 2-Bromophenoxy, 2,4-Dichlorophenoxy with 2,4-Dibromophenoxy, and 2,4,6-Trichlorophenoxy with 2,4,6-Tribromophenoxy.
Auteurs : Xiangli Shi [République populaire de Chine] ; Wanni Yu [République populaire de Chine] ; Fei Xu [République populaire de Chine] ; Qingzhu Zhang [République populaire de Chine] ; Jingtian Hu [République populaire de Chine] ; Wenxing Wang [République populaire de Chine]Source :
- Journal of hazardous materials [ 1873-3336 ] ; 2015.
Abstract
Quantum chemical calculations were carried out to investigate the homogeneous gas-phase formation of mixed polybrominated/chlorinated dibenzo-p-dioxins/benzofurans (PBCDD/Fs) from the cross-condensation of 2-chlorophenoxy radical (2-CPR) with 2-bromophenoxy radical (2-BPR), 2,4-dichlorophenoxy radical (2,4-DCPR) with 2,4-dibromophenoxy radical (2,4-DBPR), and 2,4,6-trichlorophenoxy radical (2,4,6-TCPR) with 2,4,6-tribromophenoxy radical (2,4,6-TBPR). The geometrical parameters and vibrational frequencies were calculated at the MPWB1K/6-31+G(d,p) level, and single-point energy calculations were performed at the MPWB1K/6-311+G(3df,2p) level of theory. The rate constants of the crucial elementary reactions were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) correction over a wide temperature range of 600-1200K. Studies show that the substitution pattern of halogenated phenols not only determines the substitution pattern of the resulting PBCDD/Fs, but also has a significant influence on the formation mechanism of PBCDD/Fs, especially on the coupling of the halogenated phenoxy radicals.
DOI: 10.1016/j.jhazmat.2015.04.007
PubMed: 25897691
Affiliations:
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The geometrical parameters and vibrational frequencies were calculated at the MPWB1K/6-31+G(d,p) level, and single-point energy calculations were performed at the MPWB1K/6-311+G(3df,2p) level of theory. The rate constants of the crucial elementary reactions were evaluated by the canonical variational transition-state (CVT) theory with the small curvature tunneling (SCT) correction over a wide temperature range of 600-1200K. Studies show that the substitution pattern of halogenated phenols not only determines the substitution pattern of the resulting PBCDD/Fs, but also has a significant influence on the formation mechanism of PBCDD/Fs, especially on the coupling of the halogenated phenoxy radicals.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li></country></list><tree><country name="République populaire de Chine"><noRegion><name sortKey="Shi, Xiangli" sort="Shi, Xiangli" uniqKey="Shi X" first="Xiangli" last="Shi">Xiangli Shi</name></noRegion><name sortKey="Hu, Jingtian" sort="Hu, Jingtian" uniqKey="Hu J" first="Jingtian" last="Hu">Jingtian Hu</name><name sortKey="Wang, Wenxing" sort="Wang, Wenxing" uniqKey="Wang W" first="Wenxing" last="Wang">Wenxing Wang</name><name sortKey="Xu, Fei" sort="Xu, Fei" uniqKey="Xu F" first="Fei" last="Xu">Fei Xu</name><name sortKey="Yu, Wanni" sort="Yu, Wanni" uniqKey="Yu W" first="Wanni" last="Yu">Wanni Yu</name><name sortKey="Zhang, Qingzhu" sort="Zhang, Qingzhu" uniqKey="Zhang Q" first="Qingzhu" last="Zhang">Qingzhu Zhang</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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