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

Plekan, Oksana; Feyer, Vitaliy; 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(33). p.9376-9385
Abstract
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... (More)
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. (Less)
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publication status
published
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in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
113
issue
33
pages
9376 - 9385
publisher
The American Chemical Society
external identifiers
  • scopus:70349197994
ISSN
1520-5215
DOI
10.1021/jp903209t
language
English
LU publication?
yes
id
d6d3373f-48bd-4382-83fb-378e182ac929 (old id 1470911)
date added to LUP
2009-09-02 10:05:00
date last changed
2017-10-01 04:19:23
@article{d6d3373f-48bd-4382-83fb-378e182ac929,
  abstract     = {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.},
  author       = {Plekan, Oksana and Feyer, Vitaliy 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       = {33},
  pages        = {9376--9385},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {An experimental and theoretical core-level study of tautomerism in guanine},
  url          = {http://dx.doi.org/10.1021/jp903209t},
  volume       = {113},
  year         = {2009},
}