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

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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.

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	鲍玉峰
	刘子忠
	刘东升
	葛湘巍

关键词 ： density functional theory (DFT), PFOS, optoelectronic properties

Abstract：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.

Key words： density functional theory (DFT) PFOS optoelectronic properties

收稿日期: 2013-01-28 出版日期: 2013-09-25

基金资助:国家自然科学基金;内蒙古自然科学基金;内蒙古人才基金;内蒙古师范大学研究生创新基金;省部级.自然科学基金

通讯作者: 刘子忠 E-mail: zizhliu@aliyun.com

作者简介: 刘子忠：zizhliu@yahoo.com.cn

引用本文:

鲍玉峰;刘子忠;刘东升;葛湘巍. Theoretical Study on the Structural and Optoelectronic Properties of the Linear Perfluorooctane Sulfonate (PFOS)[J]. 结构化学, 2013, 32(9): 1348-1356.
BAO Yu-Feng;LIU Zi-Zhong;LIU Dong-Sheng;GE Xiang-Wei. Theoretical Study on the Structural and Optoelectronic Properties of the Linear Perfluorooctane Sulfonate (PFOS). CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2013, 32(9): 1348-1356.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2013/V32/I9/1348

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