OH自由基引发的2-苯基苯并咪唑-5-磺酸的液相氧化机理  

Theoretical Insights into the Degradation Mechanisms of 2-Phenylbenzimidazole-5-sulfonic Acid Initiated by OH Radicals in Aqueous Environments

作　　者：李铭 陈瑞欣[2] 杨姝 孙延慧 LI Ming;CHEN Ruixin;YANG Shu;SUN Yanhui(College of Environment and Safety Engineering,Qingdao University of Science and Technology,Qingdao 266042,China;College of Mathematics and Physics,Qingdao University of Science and Technology,Qingdao 266042,China)

机构地区：[1]青岛科技大学环境与安全工程学院,山东青岛266042 [2]青岛科技大学数理学院,山东青岛266042

出　　处：《青岛科技大学学报(自然科学版)》2025年第2期52-61,共10页Journal of Qingdao University of Science and Technology:Natural Science Edition

基　　金：国家自然科学基金项目(21607089);山东省自然科学基金项目(ZR2021MB039).

摘　　要：基于量子化学方法对OH自由基引发的2-苯基苯并咪唑-5-磺酸(PBSA)的转化机制、动力学及生态毒性进行研究。在PBSA降解反应中,相对于H原子抽提和单电子转移反应,OH自由基加成路径占主导地位。OH自由基更容易攻击位于苯环上的C12位点,生成优势中间体IM13,并对其进行后续反应探究得到主要产物IM13-4a-12和IM13-4a-14。在298 K,1 atm(1 atm=1.01×10^(5)Pa)下,PBSA与OH自由基反应的总反应速率常数为2.98×10^(9)mol·(L·s)^(-1),与实验测定结果相吻合。极短的半衰期(0.16~30.20 s)说明OH自由基对于PBSA降解效果较好。此外,对PBSA及其主要转化产物的水生生态毒性进行评估,结果显示PBSA对于水生生物具有潜在的威胁且其代谢产物的生态毒性仍然存在。ion and single electron transfer reactions.The C12 site on the benzene ring was more likely to be attacked by OH radicals,generating the dominant intermediate IM13,obtaining the main products IM13-4a-12 and IM13-4a-14 through follow-up exploration.At 298 K,1atm,the total reaction rate constant of PBSA with OH radicals is 2.98×10^(9)mol·(L·s)^(-1),which is consistent with the experimental result.The very short half-lifves(0.16~30.20 s)indicated that the OH radicals could degrade PBSA effectively.In addition,the aquatic eco-toxicity assessment of PBSA and its main transformation products were evaluated,which showed that PBSA has potential threat to aquatic organisms and the eco-toxicity of its metabolites still exists.

关 键 词：2-苯基苯并咪唑-5-磺酸 OH自由基 降解机理 动力学计算 生态毒性评估 

分 类 号：X53[环境科学与工程—环境工程] X71