Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan
文献类型：期刊论文
| 作者 | Pan, Lu1,2; Zhang, Jiaxu1,3; Bian, Wensheng1 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2015-12-14 |
| 卷号 | 135期号:1 |
| 关键词 | PBDEs Photodegradation mechanism pi-stacking interaction Lone pair-pi interaction Charge transfer state |
| 英文摘要 | Polybrominated diphenyl ethers (PBDEs) have received significant environmental concern because of their potential toxicity to humans and wildlife worldwide. The photodegradation debromination of deca-BDE (BDE209) in the tetrahydrofuran (THF) solvent in the presence of furan is explored using the time-dependent density functional theory combined with the polarizable continuum model. Our calculations reveal that the lone pair-pi interaction between BDE209, and THF has a significant effect on the low-lying excitation and reduces the binding energies of C-Br bonds to some extent, which accounts for the photodegradation via the pi (BDE209) sigma* excited state and explains experiment successfully. We find that the addition of a small quantity of furan can promote the photodegradation of BDE209 in THF effectively and this is attributed to the pi-stacking interaction between BDE209 and furan, which plays an important role in the low-lying pi -> sigma* transitions in the sunlight region. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2016-02-25 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/29523]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Peking Univ, Beijing 100871, Peoples R China 3.Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret & Simulat Chem, Harbin 150080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Pan, Lu,Zhang, Jiaxu,Bian, Wensheng. Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan[J]. THEORETICAL CHEMISTRY ACCOUNTS,2015,135(1). |
| APA | Pan, Lu,Zhang, Jiaxu,&Bian, Wensheng.(2015).Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan.THEORETICAL CHEMISTRY ACCOUNTS,135(1). |
| MLA | Pan, Lu,et al."Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan".THEORETICAL CHEMISTRY ACCOUNTS 135.1(2015). |
入库方式： OAI收割
来源：化学研究所
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