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An experimental and theoretical core-level study of tautomerism in guanine

Författare:
  • Oksana Plekan (Dr)
  • Vitaliy Feyer (Dr)
  • Robert Richter (Dr)
  • Marcello Coreno (Dr)
  • Gemma Vall-llosera (PhD)
  • Kevin C. Prince (Dr)
  • Alexander B. Trofimov (Dr)
  • Irina L. Zaytseva (Dr)
  • Tatyana E. Moskovskaya (Dr)
  • Evgeniy V. Gromov (Dr)
  • Jochen Schirmer (Dr)
Publiceringsår: 2009
Språk: Engelska
Sidor: 9376-9385
Publikation/Tidskrift/Serie: The Journal of Physical Chemistry A
Volym: 113
Nummer: 33
Dokumenttyp: Artikel
Förlag: ACS Publications

Sammanfattning

The core level photoemission and near edge X-ray photoabsorption spectra of guanine in the gas phase have been measured and the results interpreted with the aid of high level ab initio calculations. Tautomers are clearly identified spectroscopically, and their relative free energies and Boltzmann populations at the temperature of the experiment (600 K) have been calculated and compared with the experimental results and with previous calculations. We obtain good agreement between experiment and the Boltzmann weighted theoretical photoemission spectra, which allows a quantitative determination of the ratio of oxo to hydroxy tautomer populations. For the photoabsorption spectra, good agreement is found for the C 1s and O 1s spectra but only fair agreement for the N 1s edge.

Disputation

Nyckelord

  • Physics and Astronomy

Övriga

Published
Yes
  • Broadband Communication
  • ISSN: 1089-5639

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