Thermodynamic stability of neutral and anionic PFOS: a gas-phase, n-octanol, and water theoretical study.
Thermodynamic stability of neutral and anionic PFOS: a gas-phase, n-octanol, and water theoretical study.
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DOI：
10.1021/jp105187w
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发表时间：
2010-08
期刊：
影响因子：
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通讯作者：
M. Montero-Campillo;N. Mora-Diez;A. Lamsabhi
中科院分区：
文献类型：
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作者：
M. Montero-Campillo;N. Mora-Diez;A. Lamsabhi
采用密度泛函理论（B3 LYP/6-311+G（d，p））研究了全氟辛烷磺酸（PFOS）的89种异构体在气相、正辛醇和水中的热力学稳定性。气相计算与以前的半经验和部分从头算研究进行了比较，在水和正辛醇中的计算首次报道。所获得的结果表明，对这类持久性有机污染物的热力学稳定性评估与所考虑的环境和物种类型（中性或阴离子）无关，而且必须考虑83-89系列之外的其他全氟辛烷磺酸，这是最经常研究的一组。
The thermodynamic stability of the 89 isomers of the eight-carbon-atom compound perfluorooctane sulfonate (PFOS) in their neutral and anionic forms has been studied in the gas phase, n-octanol, and water using density functional theory (B3LYP/6-311+G(d,p)). The gas-phase calculations are compared with previous semiempirical and partial ab initio studies; the calculations in water and n-octanol are reported for the first time. The results obtained indicate that the thermodynamic stability assessment of this family of persistent organic pollutants is independent of the environment and type of species (neutral or anionic) considered and that it is important to consider other PFOSs outside of the 83-89 set, which is the most frequently studied.