Theoretical study on gas-phase reactions of nitrate radicals with methoxyphenols: Mechanism, kinetic and toxicity assessment

Wei Bo; Sun Jianfei; Mei Qiong; An Zexiu; Wang Xueyu; He Maoxia

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Theoretical study on gas-phase reactions of nitrate radicals with methoxyphenols: Mechanism, kinetic and toxicity assessment

机译：硝酸根与甲氧基酚气相反应的理论研究：机理，动力学和毒性评估

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Creosol and 4-ethylguaiacol are two important methoxyphenols, lignin pyrolysis products, which are discharge into the atmosphere in large quantities. In this work, theoretical calculations of the reaction mechanism towards the two compounds with NO3 radicals was performed using DFT method. The rate constants and toxicity assessment were also investigated. The atmospheric lifetime for creosol and 4-ethylguaiacol were 0.82 and 0.19 h, respectively. A new reaction pathway was proposed for the transformation of methoxyl into hydroxyl, which has not yet been clarified in previous studies. The toxicity of methoxyphenols and their degradation products is closely related to their hydrophobicity. Although most degradation products are less toxic, they also should be pay more attention, especially for nitrosubstituents.

机译：甲酚和4-乙基愈创木酚是两种重要的甲氧基酚，木质素热解产物，它们大量排放到大气中。在这项工作中，使用DFT方法对两种具有NO3自由基的化合物的反应机理进行了理论计算。还研究了速率常数和毒性评估。甲酚和4-乙基愈创木酚的大气寿命分别为0.82和0.19h。提出了一种新的反应途径，用于将甲氧基转化为羟基，在先前的研究中尚未阐明。甲氧基苯酚及其降解产物的毒性与其疏水性密切相关。尽管大多数降解产物的毒性较小，但也应引起更多关注，尤其是对于硝基取代基。

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来源
《Environmental Pollution》 |2018年第ptab期|1772-1780|共9页
作者
Wei Bo; Sun Jianfei; Mei Qiong; An Zexiu; Wang Xueyu; He Maoxia;
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作者单位

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

Shandong Univ, Environm Res Inst, Qingdao 266237, Peoples R China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类
关键词
NO3 radical; Reaction mechanism; Theoretical; Methoxyphenols; Aquatic toxicity;

机译：NO3自由基;反应机理;理论;甲氧基酚;水生毒性;

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1. Kinetic Study of the Gas-Phase Reactions of Nitrate Radicals with Methoxyphenol Compounds: Experimental and Theoretical Approaches [J] . Lauraguais Arnelie, El Zein Atallah, Coeur Cecile, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第17期

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Theoretical study on gas-phase reactions of nitrate radicals with methoxyphenols: Mechanism, kinetic and toxicity assessment

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