Thermochemistry of per- and polyfluoroalkyl substances,Journal of Computational Chemistry

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Thermochemistry of per- and polyfluoroalkyl substances
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-11-05 , DOI: 10.1002/jcc.27023
Timothé R L Melin ₁ , Preston Harell ₁ , Betoul Ali ₁ , Narasimhan Loganathan ₁ , Angela K Wilson ₁

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The determination of gas phase thermochemical properties of per- and polyfluoroalkyl substances (PFAS) is central to understanding the long-range transport behavior of PFAS in the atmosphere. Prior gas-phase studies have reported the properties of perfluorinated sulfonic acid (PFOS) and perfluorinated octanoic acid (PFOA). Here, this study reports the gas phase enthalpies of formation of short- and long-chain PFAS and their precursor molecules determined using density functional theory (DFT) and ab initio approaches. Two density functionals, two ab initio methods and an empirical method were used to compute enthalpies of formation with the total atomization approach and an isogyric reaction. The performance of the computational methods employed in this work were validated against the experimental enthalpies of linear alkanoic acids and perfluoroalkanes. The gas-phase determinations will be useful for future studies of PFAS in the atmosphere, and the methodological choices will be helpful in the study of other PFAS.

中文翻译：

全氟和多氟烷基物质的热化学

测定全氟烷基物质和多氟烷基物质 (PFAS) 的气相热化学性质对于了解 PFAS 在大气中的远距离传输行为至关重要。先前的气相研究报告了全氟磺酸 (PFOS) 和全氟辛酸 (PFOA) 的特性。在这里，本研究报告了使用密度泛函理论 (DFT) 和从头计算方法确定的短链和长链 PFAS 及其前体分子的气相生成焓。两个密度泛函，两个从头算方法和经验方法用于计算总雾化方法和等度反应的生成焓。这项工作中采用的计算方法的性能根据直链烷酸和全氟烷烃的实验焓进行了验证。气相测定将有助于未来大气中 PFAS 的研究，方法学选择将有助于其他 PFAS 的研究。

更新日期：2022-11-05

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