| Theoretical Study on the Structural and Optoelectronic Properties of the Linear Perfluorooctane Sulfonate （PFOS） |
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| 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(9):1348-1356. |
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| 作者姓名： | 鲍玉峰 刘子忠 刘东升 葛湘巍 |
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| 作者单位： | Chemistry and Environment Science College, Inner Mongolia Key Laboratory of Green Catalysis, Computer and Information Engineering College, Inner Mongolia Normal University |
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| 基金项目： | supported by the National Natural Science Foundation of China（21063009）; the Natural Science Foundation of Inner Mongolia（2012MS0218）; the Talent Development Foundation of Inner Mongulia; the Graduate Student Innovation Foundation of Inner Mongulia Normal University（CXJJS11046） |
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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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| 关 键 词： | density functional theory(DFT) PFOS optoelectronic properties |
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