Mechanistic and Kinetic Study of Atmospheric Oxidation of Chlordane Initiated by OH Radicals
Mechanistic and Kinetic Study of Atmospheric Oxidation of Chlordane Initiated by OH Radicals
复制标题
OH自由基引发氯丹大气氧化的机理和动力学研究
DOI：
10.2174/1570178615666181106125208
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发表时间：
2019-07
影响因子：
0.8
通讯作者：
Wang Wenxing
中科院分区：
文献类型：
--
作者：
Ding Zhezheng;Yi Yayi;Xu Fei;Zhang Qingzhu;Xu Xiaoli;Wang Wenxing
氯丹是一种危害极大的持久性有机污染物，
在世界各地用作杀虫剂，其残留物已被检测到高浓度，
许多领域。氯丹作为一种半挥发性有机物（SVOCs），主要存在于
它可以在大气中迁移和转化。由于致癌和致突变
因此，了解它的大气命运具有重要意义。在本工作中，氧化
研究了在大气条件下OH自由基引发氯丹的反应机理
密度泛函理论（DFT）。在M06- 1000条件下，对分子筛的几何结构进行了优化。
在M06-2X/6 - 311 + g（3df，2 p）水平上计算了分子的单点能量。
采用Rice-Ramsperger-
Kassel-Marcus（RRKM）理论在298 K和1 atm下的结果。所有能量上有利的途径都是
详细讨论，理论结果表明，氧化产物是二氯二苯，
羟氯丙烷、环酮和二氯乙酰基。结合现有的实验观察，
因此，这项研究可有助于澄清氯丹在大气中的归宿。
Chlordane, one of the extremely hazardous Persistent Organic Pollutants (POPs), was widely
used as pesticides all over the world and its residues have been detected at high concentrations in
many areas. As a species of Semi-Volatile Organic Compounds (SVOCs), chlordane exists mainly in
the atmosphere where it can be migrated and transformed. Due to the carcinogenic and mutagenic
properties, understanding its atmospheric fate is of great significance. In the present work, the oxidation
mechanism of chlordane initiated by OH radicals under the atmospheric conditions was investigated
by using Density Functional Theory (DFT). The geometrical structures were optimized at the M06-
2X/6-311+g(d,p) level and single-point energies were calculated at the M06-2X/6-311+g(3df,2p) level.
The relevant rate constants of the key elementary reactions were calculated by using Rice-Ramsperger-
Kassel-Marcus (RRKM) theory at 298 K and 1 atm. All of the energetically favorable pathways were
discussed in detail, and theoretical results showed that the oxidation products are dichlorochlordene,
hydroxychlrodane, cycloketone and dichloracyl. Combined with available experimental observation,
this study can, therefore, help to clarify the atmospheric fate of chlordane.
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影响因子：
11.4
作者：
Jaward, TM;Zhang, G;Jones, KC
通讯作者：
Jones, KC
影响因子：
5
作者：
Yang, Yunyun;Li, Deliang;Mu, Dehai
通讯作者：
Mu, Dehai
DOI：
10.1021/acs.jpca.7b00506
发表时间：
2017-04
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Xiaocan Zhao;Liming Wang
通讯作者：
Xiaocan Zhao;Liming Wang
影响因子：
5
作者：
Li, Jun;Zhang, Gan;Wang, Tao
通讯作者：
Wang, Tao
O-2 和 NOx 存在下 OH 自由基引发菲的大气氧化 - 理论研究
影响因子：
9.8
作者：
Zhao Nan;Zhang Qingzhu;Wang Wenxing
通讯作者：
Wang Wenxing