The OH-induced reactions are the most important reactions for the degradation of pharmaceutical and personal care proucts (PPCPs) in advanced oxidation process (AOP) systems. In this work, the transformation mechanisms of a typical PPCP, ketprofen (KP), are investigated in detail by combined density functional theory (DFT) simulations and laboratory experiments. We find that Habstraction pathways are preferred in the OH-initiated reactions, and the influence of the hydrogen bond between the OH radical and the carboxyl group cannot be neglected. The subsequent decarboxylation and decomposition reactions are likely to occur. In addition, under highly acidic condition, the protonation of the carbonyl group in KP or in other benzophenone-like compounds might inhibit the decomposition reactions. Meanwhile, the simulation results are well supported by the Fenton experiments.

中文翻译：

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深入了解酮洛芬 OH 诱导反应的机制：结合 DFT 模拟和实验研究

OH 诱导的反应是高级氧化工艺 (AOP) 系统中药物和个人护理产品 (PPCP) 降解的最重要反应。在这项工作中，通过组合密度泛函理论 (DFT) 模拟和实验室实验，详细研究了典型 PPCP 酮洛芬 (KP) 的转化机制。我们发现在 OH 引发的反应中，Habstraction 途径是优选的，并且 OH 自由基和羧基之间的氢键的影响不容忽视。很可能会发生随后的脱羧和分解反应。此外，在高酸性条件下，KP 或其他二苯甲酮类化合物中羰基的质子化可能会抑制分解反应。同时，