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Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals
Cao, HJ; He, MX; Han, DD; Sun, YH; Zhao, SF(赵淑芳); Ma, HJ(马红娟); Yao, SD(姚思德)
2012
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN2210-271X
Volume983
AbstractThe mechanism and kinetic properties of OH-initiated gas-phase reaction of 2,4-dibrominated diphenyl ether (BDE-7) were studied at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level of theory. Two types of reactions, hydroxyl addition and hydrogen abstraction, were investigated. The calculation results indicate that addition reactions, except for the bromo-substituted one, have lower barriers than hydrogen abstraction reactions. Moreover, hydroxyl radicals are likely to react with phenyl ring without bromine atoms. Rate constants were deduced over 200-1000 K using canonical variational transition state theory with small curvature tunneling contribution. At 298 K the calculated rate constant for the title reaction is 3.76 x 10(-12) cm(-3) molecule(-1) s(-1). (C) 2012 Elsevier B.V. All rights reserved.
Language英语
Funding Project应物所项目组
WOS IDWOS:000301317800005
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13215
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Cao, HJ,He, MX,Han, DD,et al. Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,983.
APA Cao, HJ.,He, MX.,Han, DD.,Sun, YH.,Zhao, SF.,...&Yao, SD.(2012).Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals.COMPUTATIONAL AND THEORETICAL CHEMISTRY,983.
MLA Cao, HJ,et al."Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals".COMPUTATIONAL AND THEORETICAL CHEMISTRY 983(2012).
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