Quantum chemical study of TiO2/dopamine-DNA triads

Manuel Vega-Arroyo, Pierre R. LeBreton, Peter Zapol, Larry A. Curtiss, Tijana Rajh

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Photoinduced charge separation in triads of DNA covalently linked to an anatase nanoparticle via a dopamine bridge was studied by ab initio calculations of the oxidation potentials of carboxyl-DNA trimers and the TiO2/dopamine complex. Conjugation of dopamine to the TiO2 surface results in a lower oxidation potential of the complex relative to the surface and in localization of photogenerated holes on dopamine, while photogenerated electrons are excited into the conduction band of TiO2. Linking dopamine to the DNA trimers at the 5′ end of the oligonucleotide may lead to further hole migration to the DNA. Calculations show that for several different sequences hole migration is favorable in double stranded DNA and unfavorable in single-stranded DNA. This extended charge separation was shown to follow from the redox properties of DNA sequence rather than from the modification of DNA's electron donating properties by the dopamine linker, which explains experimental observations.

Original languageEnglish (US)
Pages (from-to)164-172
Number of pages9
JournalChemical Physics
Issue number1-3
StatePublished - Oct 15 2007
Externally publishedYes


  • Anatase
  • Density functional theory
  • DNA
  • Ionization potential
  • Nanoparticle
  • Oxidation potential
  • Photoexcitation
  • Titanium oxide

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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