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

Feyer, Vitaliy; Plekan, Oksana; Richter, Robert; Coreno, Marcello; Vall-llosera, Gemma LU ; Prince, Kevin C.; Trofimov, Alexander B.; Zaytseva, Irina L.; Moskovskaya, Tatyana E. and Gromov, Evgeniy V., et al. (2009) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113(19). p.5736-5742
Abstract
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... (More)
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. (Less)
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published
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The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
113
issue
19
pages
5736 - 5742
publisher
The American Chemical Society
external identifiers
  • scopus:66149134451
ISSN
1520-5215
DOI
10.1021/jp900998a
language
English
LU publication?
yes
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4b69fad7-f168-40b3-b344-6121e4aec9ae (old id 1470884)
date added to LUP
2009-09-02 10:15:30
date last changed
2017-10-29 04:06:29
@article{4b69fad7-f168-40b3-b344-6121e4aec9ae,
  abstract     = {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.},
  author       = {Feyer, Vitaliy and Plekan, Oksana and Richter, Robert and Coreno, Marcello and Vall-llosera, Gemma and Prince, Kevin C. and Trofimov, Alexander B. and Zaytseva, Irina L. and Moskovskaya, Tatyana E. and Gromov, Evgeniy V. and Schirmer, Jochen},
  issn         = {1520-5215},
  language     = {eng},
  number       = {19},
  pages        = {5736--5742},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Tautomerism in cytosine and uracil: an experimental and theoretical core level spectroscopic study},
  url          = {http://dx.doi.org/10.1021/jp900998a},
  volume       = {113},
  year         = {2009},
}