Structural and electronic properties of PFOS and LiPFOS

Erkoc S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.549, sa.3, ss.289-293, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 549 Sayı: 3
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00553-x
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.289-293
  • Anahtar Kelimeler: PFOS, LiPFOS, AM1 method
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.