biostudies-literatureLi CMinistry of Science and Technology of the People's Republic of ChinaMinistry of Education of the People's Republic of ChinaTianjin University of Science and Technology9870-9877https://www.ebi.ac.uk/biostudies/studies/S-EPMC9062203biostudies-literatureUnknown9(17)In order to investigate the molecular mechanisms of the heat-induced cis/trans isomerization and oxidative cleavage of trilinolein, a highly purified sample was heated at a range of temperatures (120, 140, 160, 180, 200, 220 °C) for 5 h. The reaction process of cis/trans isomerization of C18:2 was studied by a combination of the gas chromatogram (GC) method with density functional theory (DFT). When trilinolein was heated to 180 °C, a small amount of trans/trans C18:2 was obtained (0.074 mg g-1). As the temperature increased to 220 °C, the amount of trans C18:2 reached 0.198 mg g-1. This study shows that C18:2-9c12t and C18:2-9t12c were the main trans fatty acids in heated trilinolein. The molecular mechanisms ofRSC advancesMechanisms of isomerization and oxidation in heated trilinolein by DFT method.PMC9062203gxb2018052017LG012016YFD04014042018008Yao YLi CMu HWang SZhou HMa GLiu WfalseMechanisms of isomerization and oxidation in heated trilinolein by DFT method.In order to investigate the molecular mechanisms of the heat-induced cis/trans isomerization and oxidative cleavage of trilinolein, a highly purified sample was heated at a range of temperatures (120, 140, 160, 180, 200, 220 °C) for 5 h. The reaction process of cis/trans isomerization of C18:2 was studied by a combination of the gas chromatogram (GC) method with density functional theory (DFT). When trilinolein was heated to 180 °C, a small amount of trans/trans C18:2 was obtained (0.074 mg g-1). As the temperature increased to 220 °C, the amount of trans C18:2 reached 0.198 mg g-1. This study shows that C18:2-9c12t and C18:2-9t12c were the main trans fatty acids in heated trilinolein. The molecular mechanisms of2019-01-01T00:00:00Z2019 Mar2025-04-19T13:19:07.802Z2025-04-19T13:19:07.802ZS-EPMC90622033552070210.1039/c9ra00328b