Linoleic acid and its potassium and sodium salts: A combined experimental and theoretical study

Gocen T., Bayari S. H., Guven M. H.

JOURNAL OF MOLECULAR STRUCTURE, vol.1150, pp.68-81, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1150
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molstruc.2017.08.065
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.68-81
  • Keywords: Linoleic acid, Sodium and potassium salts, DFT, FTIR, Raman, FATTY-ACIDS, ENERGY, FTIR, HARDNESS
  • Hacettepe University Affiliated: Yes

Abstract

Linoleic acid (cis, cis-9,12-octodecadienoic acid) is the main polyunsaturated -omega 6- essential fatty acid. The conformational behaviour of linoleic acid (LA) in the gas phase was investigated by means of density functional theory (DFT). The structures of conformers of LA were fully optimized by using the B3LYP/6-311++G(d,p) method. The theory showed that the tttttts'CssCs'tt conformation of LA (conformer I) is the more stable than the other conformations.