首页> 外文期刊>Atmospheric environment >Theoretical study on the OH-initiated atmospheric reaction of 1,1,1 -trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)
【24h】

Theoretical study on the OH-initiated atmospheric reaction of 1,1,1 -trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)

机译:1,1,1-三氯-2,2-双(4-氯苯基)乙烷(DDT)的OH引发的大气反应的理论研究

获取原文
获取原文并翻译 | 示例
           

摘要

P,p'-DDT is a member of the widely used organochlorine pesticides. In this paper, the mechanism for the OH-initiated reaction of p,p'-DDT is studied at the MPWB1K/6-311 + G(3df,2p)//MPWB1K/6-31 + G(d,p) level. The OH addition reaction to the C_2 atom and H abstraction reaction from alkyl are energetically favorable pathways in OH-initiated reactions of DDT. On the basis of the quantum chemical information, the Rice-Ramsperger-Kassel-Marcus (RRKM) theory is used to calculate the rate constants over the temperature range of 200-800 K. The OH addition reaction is dominant according to the branching ratio, and the atmospheric lifetime of p,p'-DDT is 7.9 days. This work provides a comprehensive understanding of the OH-initiated atmospheric degradation of p,p'-DDT which is helpful for experiments and risk assessment.
机译:P,p'-DDT是广泛使用的有机氯农药的成员。本文研究了MPWB1K / 6-311 + G(3df,2p)// MPWB1K / 6-31 + G(d,p)水平下p,p'-DDT OH引发反应的机理。 。在DDT的OH引发的反应中,C_2原子的OH加成反应和烷基的H提取反应是在能量上有利的途径。根据量子化学信息,使用莱斯-拉姆斯伯格-卡塞尔-马库斯(RRKM)理论来计算200-800 K温度范围内的速率常数。OH加成反应主要取决于支化比, p,p'-DDT的大气寿命为7.9天。这项工作提供了对OH引发的p,p'-DDT大气降解的全面理解,这有助于实验和风险评估。

著录项

  • 来源
    《Atmospheric environment》 |2013年第3期|177-183|共7页
  • 作者单位

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China,State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Science, Lanzhou 730000, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

    Environment Research Institute, Shandong University, Jinan 250100, PR China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    p; p'-DDT; OH radical; chemical mechanism and kinetic property; rate constants; atmospheric lifetime;

    机译:p'-滴滴涕;OH基;化学机理和动力学性质;速率常数;大气寿命;

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号