Premium
Quantum‐chemical treatment of the linoleic acid molecule and two of its conjugated isomers
Author(s) -
Kurban Sevil,
Erkoç Figen,
Erkoç Şakir
Publication year - 2009
Publication title -
european journal of lipid science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.614
H-Index - 94
eISSN - 1438-9312
pISSN - 1438-7697
DOI - 10.1002/ejlt.200900046
Subject(s) - molecule , conjugated system , chemistry , quantum chemical , density functional theory , hydrogen , computational chemistry , molecular orbital , chemical physics , carbon fibers , materials science , organic chemistry , polymer , composite number , composite material
The structural, vibrational and electronic properties of the linoleic acid molecule and two of its conjugated isomers were investigated theoretically by performing the molecular mechanics (MM+ force field), the semi‐empirical self‐consistent‐field molecular‐orbital (PM3), and the density functional theory (B3LYP) calculations. The geometries of the considered molecules were optimized; the vibrational dynamics and the electronic properties were calculated in their ground states in the gas phase. It was found that the excess charge accumulated on hydrogen atoms bonded to double‐bonded carbon atoms is relatively small, which may cause these hydrogen atoms to be easily abstracted.