GYIG OpenIR  > 环境地球化学国家重点实验室
Rules of thumb for assessing reductive dechlorination pathways of PCDDs in specific systems
Gui-Ning Lu;  Zhi Dang;  Donna E. Fennell;  Weilin Huang;  Zhong Li;  Cong-Qiang Liu
2010
发表期刊Journal of Hazardous Materials
卷号177期号:1–3页码:1145-1149
摘要

This paper reports a theoretical validation and proposition of the reductive dechlorination pathways for polychlorinated dibenzo-p-dioxin (PCDD) congeners. Density functional theory (DFT) calculations were carried out at the B3LYP/6-31G(d) level for all PCDDs and Mulliken atomic charges on chlorine atoms were adopted as the probe of the dechlorination reaction activity. The experimentally substantiated dechlorination pathways of 1,2,3,4-tetrachlorodibenzo-p-dioxin (1,2,3,4-TCDD) and its daughter products in the presence of zero-valent zinc were validated and the complete pathway of dechlorination of octachlorodibenzo-p-dioxin (OCDD) was proposed. The proposed pathways were found to be consistent with anaerobic biotransformation of several PCDD congeners. Four rules of thumb arrived from this study include (1) the chlorine atoms in the longitudinal (1,4,6,9) positions are removed in preference to the chlorine atoms on lateral (2,3,7,8) positions; (2) the chlorine atom that has more neighboring chlorine atoms at ortho-, meta- and para-positions is to be eliminated; (3) reductive dechlorination prefers to take place on the benzene ring having more chlorine substitutions; and (4) a chlorine atom on the side of the longitudinal symmetry axis containing more chlorine atoms is preferentially eliminated. These rules of thumb can be conveniently used for rapidly predicting the major dechlorination pathway for a given PCDD in specific systems.

关键词Pcdd dechlorination Pathway dft mulliken Atomic Charge chlorine Atom
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.gyig.ac.cn/handle/42920512-1/9518
专题环境地球化学国家重点实验室
作者单位1.School of Environmental Science and Engineering, South China University of Technology, Guangzhou Higher Education Mega Center, Guangzhou 510006, PR China
2.Department of Environmental Sciences, Rutgers, The State University of New Jersey, 14 College Farm Road, New Brunswick, NJ 08901, United States
3.School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, PR China
4.The Key Lab of Pollution Control and Ecosystem Restoration in Industry Clusters, Ministry of Education, Guangzhou Higher Education Mega Center, Guangzhou 510006, PR China
5.The State Key Lab of Environmental Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, PR China
推荐引用方式
GB/T 7714
Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu. Rules of thumb for assessing reductive dechlorination pathways of PCDDs in specific systems[J]. Journal of Hazardous Materials,2010,177(1–3):1145-1149.
APA Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu.(2010).Rules of thumb for assessing reductive dechlorination pathways of PCDDs in specific systems.Journal of Hazardous Materials,177(1–3),1145-1149.
MLA Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu."Rules of thumb for assessing reductive dechlorination pathways of PCDDs in specific systems".Journal of Hazardous Materials 177.1–3(2010):1145-1149.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Rules of thumb for a(390KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu]的文章
百度学术
百度学术中相似的文章
[Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu]的文章
必应学术
必应学术中相似的文章
[Gui-Ning Lu;Zhi Dang;Donna E. Fennell;Weilin Huang;Zhong Li;Cong-Qiang Liu]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Rules of thumb for assessing reductive dechlorination pathways of PCDDs in specific systems.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。