An experimental and theoretical core-level study of tautomerism in guanine
(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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https://lup.lub.lu.se/record/1470911
- author
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- 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 (ACS)
- 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
- 2016-04-01 14:12:53
- date last changed
- 2022-02-27 01:27:35
@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 (ACS)}}, 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}}, doi = {{10.1021/jp903209t}}, volume = {{113}}, year = {{2009}}, }