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

Oksana Plekan, Vitaliy Feyer, Robert Richter, Marcello Coreno, Gemma Vall-llosera, Kevin C. Prince, Alexander B. Trofimov, Irina L. Zaytseva, Tatyana E. Moskovskaya, Evgeniy V. Gromov, Jochen Schirmer

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskriftPeer review

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.
Originalspråkengelska
Sidor (från-till)9376-9385
TidskriftThe Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volym113
Nummer33
DOI
StatusPublished - 2009

Ämnesklassifikation (UKÄ)

  • Elektroteknik och elektronik

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