Theoretical study of the ionization potential of thymine: Effect of adding conjugated functional groups

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

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

The ionization potential of thymine functionalized at the C5 position with the truncated linker groups, -CH=CHCO2CH3 and -CH=CHCONHCH3, was examined using density functional theory. Results indicate that the addition of the carboxyl group to thymine lowers the adiabatic ionization potential by 0.4 eV. Further, modification of the carboxyl group by an amino group lowers the ionization potential by another 0.2 eV. The effect of solvation and base pairing with adenine on the modified thymine ionization energies was also investigated. The results provide evidence that linker groups can dampen the influence of adenine base pairing on thymine charge transfer.

Original languageEnglish (US)
Pages (from-to)54-62
Number of pages9
JournalChemical Physics Letters
Volume380
Issue number1-2
DOIs
StatePublished - Oct 13 2003
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Theoretical study of the ionization potential of thymine: Effect of adding conjugated functional groups'. Together they form a unique fingerprint.

Cite this