Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases.

@article{Psciuk2012TheoreticalDO,
  title={Theoretical Determination of One-Electron Oxidation Potentials for Nucleic Acid Bases.},
  author={Brian T. Psciuk and Richard L Lord and Barbara H. Munk and H. Bernhard Schlegel},
  journal={Journal of chemical theory and computation},
  year={2012},
  volume={8 12},
  pages={
          5107-23
        }
}
  • Brian T. Psciuk, Richard L Lord, +1 author H. Bernhard Schlegel
  • Published in
    Journal of chemical theory…
    2012
  • Medicine, Chemistry
  • The oxidation potentials for N-methyl substituted nucleic acid bases guanine, adenine, cytosine, thymine, uracil, xanthine, and 8-oxoguanine were computed using B3LYP and CBS-QB3 with the SMD solvation model. Acid-base and tautomeric equilibria present in aqueous solution were accounted for by combining standard redox potentials with calculated pKa and tautomerization energies to produce an ensemble averaged pH dependent potential. Gas phase free energies were computed using B3LYP/aug-cc-pVTZ… CONTINUE READING

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    References

    Publications referenced by this paper.
    SHOWING 1-3 OF 3 REFERENCES

    Wiley Interdiscip

    • J. M. Ho, M. L. Coote
    • Rev . : Comput . Mol . Sci .
    • 2011

    Gaussian Development Version, GDVRev

    • Robb, A M.
    • J. Chem. Phys. Lett
    • 2010