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

  • 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
Publiceringsår: 2009
Språk: Engelska
Sidor: 5736-5742
Publikation/Tidskrift/Serie: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volym: 113
Nummer: 19
Dokumenttyp: Artikel i tidskrift
Förlag: The American Chemical Society


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.


  • Electrical Engineering, Electronic Engineering, Information Engineering


  • Broadband Communication-lup-obsolete
  • ISSN: 1520-5215

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