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An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine
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2009 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 33, 9376-9385 p.Article in journal (Refereed) Published
Abstract [en]

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 I 1s spectra but only fair agreement for the N 1s edge.

Place, publisher, year, edition, pages
2009. Vol. 113, no 33, 9376-9385 p.
Keyword [en]
X-RAY-ABSORPTION, INFRARED-LASER SPECTROSCOPY, ELECTRON BINDING-ENERGIES, GAUSSIAN-BASIS SETS, DNA-BASE GUANINE, GAS-PHASE, AB-INITIO, POLARIZATION PROPAGATOR, GREENS-FUNCTION, ULTRAVIOLET SPECTROSCOPY
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Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-32556DOI: 10.1021/jp903209tISI: 000268796800014Scopus ID: 2-s2.0-70349197994OAI: oai:DiVA.org:kth-32556DiVA: diva2:411049
Note
QC 20110415Available from: 2011-04-15 Created: 2011-04-15 Last updated: 2017-12-11Bibliographically approved

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