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

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Author

  • 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
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Summary, in English

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.

Publishing year

2009

Language

English

Pages

9376-9385

Publication/Series

The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

Volume

113

Issue

33

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Electrical Engineering, Electronic Engineering, Information Engineering

Status

Published

Research group

  • Broadband Communication

ISBN/ISSN/Other

  • ISSN: 1520-5215