DFT/B3LYP study of tocopherols and chromans antioxidant action energetics

@inproceedings{Klein2007DFTB3LYPSO,
  title={DFT/B3LYP study of tocopherols and chromans antioxidant action energetics},
  author={Erik Klein and Vladim{\'i}r Lukes and Michal Ilcin},
  year={2007}
}
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… CONTINUE READING

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