Quantum-chemical treatment of the linoleic acid molecule and two of its conjugated isomers

Date

2009-10-01

Author

Kurban, Sevil
ERKOÇ, Figen
Erkoç, Şakir

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The structural, vibrational and electronic properties of die 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.

Subject Keywords

Biotechnology, Food Science, Industrial and Manufacturing Engineering, General Chemistry

URI

https://hdl.handle.net/11511/57255

Journal

EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY

DOI

https://doi.org/10.1002/ejlt.200900046

Collections

Department of Physics, Article

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Citation Formats

S. Kurban, F. ERKOÇ, and Ş. Erkoç, “Quantum-chemical treatment of the linoleic acid molecule and two of its conjugated isomers,” EUROPEAN JOURNAL OF LIPID SCIENCE AND TECHNOLOGY, pp. 1035–1041, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57255.