Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5376304 | Chemical Physics | 2007 | 7 Pages |
Abstract
Gas-phase reaction enthalpies related to the individual steps of three phenolic antioxidants action mechanisms - hydrogen atom transfer (HAT), single-electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) for four tocopherols and seven chromans - were calculated using DFT/B3LYP method. For α-tocopherol, one of the chromans and phenol, reaction enthalpies in water were computed. In comparison to gas phase, water causes severe changes in the energetics of studied compounds antioxidant action. From the thermodynamic point of view, entering SPLET mechanism represents the most probable process in water.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Erik Klein, VladimÃr LukeÅ¡, Michal IlÄin,