吉林大学学报(理学版)

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基于量子化学理论研究氯代阻燃剂得克隆的降解路径

王海珠1,2, 海一娜1, 徐莹3, 杜泊船4, 张思玉5, 范杰1   

  1. 1. 长春理工大学 高功率半导体激光国家重点实验室, 长春 130022;2. 清华大学 新兴有机污染物控制北京市重点实验室, 北京 100084;3. 东北师范大学 物理学院, 长春 130024; 4. 吉林大学 生命科学学院, 长春 130012;5. 中国科学院 沈阳应用生态研究所, 污染生态与环境工程重点实验室, 沈阳 110016
  • 收稿日期:2015-11-16 出版日期:2016-07-26 发布日期:2016-07-20
  • 通讯作者: 徐莹 E-mail:xuy102@nenu.edu.cn

Study on Degradation Pathway of Chlorinated Flame RetardantsDechlorane Plus Based on  Quantum Chemistry Theory

WANG Haizhu1,2, HAI Yina1, XU Ying3, DU Bochuan4, ZHANG Siyu5, FAN Jie1   

  1. 1. State Key Labcratory of High Power Semiconductor Laser, Changchun University of Science and Technology, Changchun 130022, China; 2. Beijing Key Laboratory for Emerging OrganicContaminants Control, Tsinghua University, Beijing 100084, China; 3. School of Physics, Northeast Normal University, Changchun 130024, China; 4. College of Life Science, Jilin University, Changchun 130012, China; 5. Key Laboratory of Pollution Ecology and Environmental Engineering, Institute of Applied Ecology, Chinese Academy of Science, Shenyang 110016, China
  • Received:2015-11-16 Online:2016-07-26 Published:2016-07-20
  • Contact: XU Ying E-mail:xuy102@nenu.edu.cn

摘要:

以零价金属Al和石英砂(SiO2)为添加剂, 采用机械化学法及基于密度泛函理论的量子化学方法, 计算阻燃剂得克隆结构中所有的C—Cl键的键级和解离能, 推测其可能脱Cl的位置, 并将其降解, 得到了得克隆降解的主要路径.

关键词: 机械化学降解, 有机污染物, 得克隆, 量子化学计算

Abstract:

Based on the method of mechanochemistry and density functional theory (DFT), we calculated the bond order and dissociation energy of all the C—Cl bonds in the structure of dechlorane plus (DP) with Al and quartz sand as additives. We speculated the possible dechlorination position, and gave the main degradation pathway of DP.

Key words: mechanochemical degradation, organic pollutant, dechlorane plus (DP), quantum chemical calculation

中图分类号: 

  • O641.2