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Mechanisms of Air Oxidation of Ethoxylated Surfactants-Computational Estimations of Energies and Reaction Behaviors

机译:乙氧基化表面活性剂的空气氧化机理-能量和反应行为的计算估计

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摘要

Pathways for formation of previously observed autoxidation products Of ethoxylated surfactants have been studied by DFT (B3LYP). In addition to the established radical-chain reaction. several mechanistic possibilities for intramolecular fragmentation of the intermediate radicals have been characterized concerning reaction barriers and energies of transition states. The results can rationalize the formation of previously Observed autoxidation products. including several, which have been implicated as strongly allergenic.
机译:通过DFT(B3LYP)研究了乙氧基化表面活性剂形成先前观察到的自氧化产物的途径。除了建立自由基链反应。关于反应势垒和过渡态能量,已经对中间自由基的分子内断裂的几种机理进行了表征。结果可以使先前观察到的自氧化产物的形成合理化。包括几种,这些都与强力致敏有关。

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