Early Events in the Reductive Dehalogenation of Linear Perfluoroalkyl Substances,Environmental Science & Technology Letters

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Early Events in the Reductive Dehalogenation of Linear Perfluoroalkyl Substances
Environmental Science & Technology Letters ( IF 8.9 ) Pub Date : 2019-05-06 , DOI: 10.1021/acs.estlett.9b00116
Daniel J. Van Hoomissen ₁ , Shubham Vyas ₁

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This work details the early events in the reductive defluorination of perfluoroalkyl substances (PFASs) and presents a straightforward methodology for predicting the reduction behavior of the perfluoroalkyl acids (PFAAs) using electronic structure calculations. Electron attachment to linear perfluorocarboxylic acids generally occurs at the α-carbon and is energetically not correlated to chain length, contrary to the case for linear perfluoroalkanesulfonates, where electrons generally insert into other positions. Perfluorooctanesulfonate and perfluorooctanoic acid, two widely studied and scrutinized PFAAs, are therefore predicted to be reduced through diverging pathways. Our protocol can predict the standard reduction potentials of PFAAs, provides a rational basis for probing reaction intermediates, establishes free energy relationships, and accounts for PFASs’ inherent structural diversity beyond the linear substrates.

中文翻译：

线性全氟烷基物质还原脱卤的早期事件

这项工作详细介绍了全氟烷基物质（PFASs）还原脱氟的早期事件，并提出了一种使用电子结构计算预测全氟烷基酸（PFAAs）还原行为的简单方法。电子与线性全氟羧酸的附着通常发生在α-碳上，并且与链长在能量上不相关，这与线性全氟链烷磺酸盐的情况相反，在线性情况下，电子通常会插入其他位置。因此，全氟辛烷磺酸和全氟辛酸这两种被广泛研究和仔细研究的PFAA预计会通过不同的途径而减少。我们的协议可以预测PFAA的标准还原电位，为探测反应中间体提供合理的基础，建立自由能关系，

更新日期：2019-05-23

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