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Tautomerism in cytosine and uracil: an experimental and theoretical core level spectroscopic study

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Author

  • Vitaliy Feyer
  • Oksana Plekan
  • 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 O, N, and C 1s core level photoemission spectra of the nucleobases cytosine and uracil have been measured in the vapor phase, and the results have been interpreted via theoretical calculations. Our calculations accurately predict the relative binding energies of the core level features observed in the experimental photoemission results and provide a full assignment. In agreement with previous work, a single tautomer of uracil is populated at 405 K, giving rise to relatively simple spectra. At 450 K, three tautomers of cytosine, one of which may consist of two rotamers, are identified, and their populations are determined. This resolves inconsistencies between recent laser studies of this molecule in which the rare imino-oxo tautomer was not observed and older microwave spectra in which it was reported.

Publishing year

2009

Language

English

Pages

5736-5742

Publication/Series

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

Volume

113

Issue

19

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