DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals ●HO2 and ●O2− by caffeic acid phenethyl ester and some of its derivatives

@article{Holtomo2014DFTSO,
  title={DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals ●HO2 and ●O2− by caffeic acid phenethyl ester and some of its derivatives},
  author={Olivier Holtomo and Mama Nsangou and Jean Jules Fifen and Ousmanou Motapon},
  journal={Journal of Molecular Modeling},
  year={2014},
  volume={20},
  pages={1-13}
}
AbstractH-atom transfer from caffeic acid phenethyl ester (CAPE), MBC (3-methyl-2-butenyl caffeate), BC (benzoic caffeate), P3HC (phenethyl-3-hydroxycinnamate), and P4HC (phenethyl-4-hydroxycinnamate) to the selected free radicals ●HO2 and ●O2− was studied. Such a transfer can proceed in three different ways: concerted proton-coupled electron transfer (CPCET), electron transfer followed by proton transfer (ET-PT), and proton transfer followed by electron transfer (PT-ET). The latter pathway is… CONTINUE READING

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