通过调节(HO)Fe(HO)络合物的pK值来定制芬顿反应中的氧化中间体OH⋅或Fe=O，以及过二硫酸盐的情况——一项密度泛函理论研究
Tailoring the Oxidizing Intermediate in the Fenton Reaction, OH⋅ or Fe=O, by Modifying the pK of the (HO)Fe(HO) Complex, and the Case of PDS - a DFT Study.
作者信息
Meyerstein Dan, Stanbury David M, Kornweitz Haya
机构信息
Chemical Science Department and The Radical Research Centre, Ariel University, Ariel, Israel.
Chemistry Department, Ben-Gurion University, Beer-Sheva, Israel.
出版信息
Chemphyschem. 2024 Nov 4;25(21):e202400568. doi: 10.1002/cphc.202400568. Epub 2024 Sep 9.
A DFT analysis of the Fenton and Fenton-like reactions points out that the pH effect on the nature of the oxidizing intermediate formed is due to a pK of the peroxide when hydroperoxides are used. When SO is used, the pH effect is due to the pK of one of the water ligands of the central iron cation. The results suggest that the choice of the hydroperoxide and the ligands present affects the pH at which the transition from the formation of hydroxyl radicals to the formation of Fe=O occurs.
对芬顿反应和类芬顿反应的密度泛函理论（DFT）分析指出，当使用氢过氧化物时，pH对所形成的氧化中间体性质的影响归因于过氧化物的pK值。当使用SO时，pH效应归因于中心铁阳离子的一个水配体的pK值。结果表明，氢过氧化物和存在的配体的选择会影响从羟基自由基形成到Fe=O形成转变时的pH值。
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