Mechanism study on OH-initiated atmospheric degradation of the organophosphorus pesticide chlorpyrifos
Mechanism study on OH-initiated atmospheric degradation of the organophosphorus pesticide chlorpyrifos
复制标题
有机磷农药毒死蜱的OH引发大气降解机理研究
DOI：
10.1016/j.theochem.2010.03.023
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发表时间：
2010-07-30
影响因子：
--
通讯作者：
Wang, Wenxing
中科院分区：
文献类型：
--
作者：
Zhou, Qin;Sun, Xiaoyan;Wang, Wenxing
毒死蜱是有机磷类杀虫剂的一员。由于它在空气中检测频率高，对人类和环境有潜在的不利影响，已被视为一种重要的大气污染物。本文在MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31G(d)水平上对毒死蜱oh引发大气氧化的反应机理和可能的降解产物进行了研究。羟基加成到P原子上，羟基从- ch2 -基团上抽离，羟基加成到吡啶环上与氯原子和氮原子相连的C原子（Cl）上，是毒死蜱与OH自由基反应的能量有利途径。理论研究表明，毒死蜱在oh引发下大气氧化的主要产物是毒死蜱氧、so2,3,5,6 -三氯-2-吡啶醇（TCP）和O，O-二乙基硫代磷。(C) 2010 Elsevier B.V.版权所有
Chlorpyrifos is a member of the organophosphorus class of insecticides. It has been regarded as an important atmospheric pollutant because of the high detection-frequency in the air and its potential adverse effects on humans and the environment. In this work, the reaction mechanism and possible degradation products for the OH-initiated atmospheric oxidation of chlorpyrifos were investigated at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31G(d) level. OH addition to P atom, H abstraction from the -CH2- moieties and the addition of OH to the C atom (Cl) bonded with chlorine atom and nitrogen atom in the pyridyl ring are energetically favorable pathways for the reaction of chlorpyrifos with OH radicals. The theoretical study shows that the dominant products for OH-initiated atmospheric oxidation of chlorpyrifos are chlorpyrifos oxon, SO2, 3,5,6-trichloro-2-pyridinol (TCP) and O,O-diethyl phosphorothioate. (C) 2010 Elsevier B.V. All rights reserved.