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Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study
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2009 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 19, 5736-5742 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 113, no 19, 5736-5742 p.
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Physical Chemistry
URN: urn:nbn:se:kth:diva-32214DOI: 10.1021/jp900998aISI: 000265887700032ScopusID: 2-s2.0-66149134451OAI: diva2:409843
QC 20110411Available from: 2011-04-11 Created: 2011-04-11 Last updated: 2011-04-11Bibliographically approved

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Vall-Llosera, Gemma
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