Abstract
The effects of applying 5.14, 25.70 and 51.40 MV/cm static external electric fields (EEFs) to oriented selected fatty acids and their mono-, di- and tri-glycerides were computed involve using the HyperChem 8.0 software. The semi-empirical PM3 method was applied for optimization of the conformations of the molecules both without and in the presence of the EEFs. It was found that EEFs only slightly influenced the charge densities, bond lengths and acidities of the fatty acids. The EEFs induced polarization of the C=C bonds depends on the geometry of the carbon chain. In the cis-isomers polarization is directed towards the chain end bearing the carboxyl group, whereas in the trans-isomers it is directed to the opposite end of the carbon chain. EEFs can favor the esterification of fatty acids and in their glycerides it can favor transesterification as well as acid- and base-catalyzed hydrolysis.
Keywords: Diglycerides, external electric fields, monoglycerides, stearic acid, triglycerides, unsaturated fatty acids.
Graphical Abstract
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