Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study

@article{Leopoldini2004StructureCA,
  title={Structure, Conformation, and Electronic Properties of Apigenin, Luteolin, and Taxifolin Antioxidants. A First Principle Theoretical Study},
  author={Monica Leopoldini and Immaculada Prieto Pitarch and N. Russo and M. Toscano},
  journal={Journal of Physical Chemistry A},
  year={2004},
  volume={108},
  pages={92-96}
}
The structural and electronic properties of apigenin, luteolin, and taxifolin and their radicals were investigated at density functional level of theory employing the B3LYP exchange-correlation potential coupled with the 6-311++G** basis set. Results indicated that the presence of a dihydroxy functionality increases the radical stability through H-bonds formation and favors hydrogen atom abstraction. Bond dissociation energy and ionization potential were also determined in order to know if the… Expand
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