Theoretical determination of one-electron redox potentials for DNA bases, base Pairs, and stacks

Y. Paukku, G. Hill

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

Electron affinities, ionization potentials, and redox potentials for DNA bases, base pairs, and N-methylated derivatives are computed at the DFT/M06-2X/6-31++G(d,p) level of theory. Redox properties of a guanine-guanine stack model are explored as well. Reduction and oxidation potentials are in good agreement with the experimental ones. Electron affinities of base pairs were found to be negative. Methylation of canonical bases affects the ionization potentials the most. Base pair formation and base stacking lower ionization potentials by 0.3 eV. Pairing of guanine with the 5-methylcytosine does not seem to influence the redox properties of this base pair much.

Original languageEnglish (US)
Pages (from-to)4804-4810
Number of pages7
JournalJournal of Physical Chemistry A
Volume115
Issue number18
DOIs
StatePublished - May 12 2011

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