Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals
文献类型：期刊论文
| 作者 | Cao, HJ ; He, MX ; Han, DD ; Sun, YH ; Zhao, SF（赵淑芳） ; Ma, HJ（马红娟） ; Yao, SD（姚思德） |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2012 |
| 卷号 | 983 |
| ISSN号 | 2210-271X |
| 英文摘要 | The 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000301317800005 |
| 公开日期 | 2013-12-05 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/13215]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：上海应用物理研究所
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