JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.549, no.3, pp.289-293, 2001 (SCI-Expanded)
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.