Structural and electronic properties of PFOS and LiPFOS

被引：42

作者：

Erkoç, S ^{[1
]}

Erkoç, F

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Gazi Univ, Dept Biol Educ, TR-06500 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 549卷 / 03期

关键词：

PFOS; LiPFOS; AM1; method;

D O I：

10.1016/S0166-1280(01)00553-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structural and electronic properties of perfluorinated surfactants perfluorooctane sulfonate (PFOS) and lithium perfluorooctane sulfonate (LiPFOS) have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of AM I calculations. The optimized structure and the electronic properties of the molecules are obtained. (C) 2001 Elsevier Science BN. All rights reserved.

引用

页码：289 / 293

页数：5

共 11 条

[1] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].