Theoretical Study on the Structural and Optoelectronic Properties of the Linear Perfluorooctane Sulfonate (PFOS)

被引：0

作者：

Bao Yu-Feng ^{[1
]}

Liu Zi-Zhong ^{[1
]}

Liu Dong-Sheng ^{[1
]}

Ge Xiang-Wei ^{[1
]}

机构：

[1] Inner Mongolia Normal Univ 010022, Chem & Environm Sci Coll, Comp & Informat Engn Coll, Inner Mongolia Key Lab Green Catalysis, Inner Mongolia, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2013年 / 32卷 / 09期

基金：

中国国家自然科学基金;

关键词：

density functional theory (DFT); PFOS; optoelectronic properties; PERFLUOROCARBOXYLIC ACIDS; EFFICIENT DECOMPOSITION; 254; NM; PHOTODEGRADATION; WATER; SURFACTANTS; IRRADIATION; IRON;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The perfluoroalkyl substances (PFS) have attracted considerable attention in recent years as a persistent global pollutant to be able to bioaccumulate in higher organisms. In this paper, theoretical analysis on electronic structures, optoelectronic properties and absorption spectra properties of the perflurooctane sulfonate (PFOS) in gas phase have been investigated by using the DFT/TD-DFT method. The geometric structures, electrostatic potentials, energy gaps, ionization potentials, electron affinities, frontier molecular orbital, excitation energies and absorption spectra for the ground state of PFOS were calculated. The result indicates that the ability of accepting electron of neutral PFOS is larger than that of anionic PFOS, while the electron excited by UV irradiation from HOMO to LUMO in the anionic PFOS is easier than that in the neutral PFOS.

引用

页码：1348 / 1356

页数：9

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