An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine
| Autor: | Jochen Schirmer, Gemma Vall-llosera, E. V. Gromov, Irina L. Zaytseva, Vitaliy Feyer, Oksana Plekan, Kevin C. Prince, Marcello Coreno, Alexander B. Trofimov, Robert Richter, T. E. Moskovskaya |
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| Rok vydání: | 2009 |
| Předmět: |
Models
Molecular Guanine Nitrogen Molecular Conformation Analytical chemistry ELECTRON BINDING-ENERGIES Molecular physics Spectral line Absorption Gas phase symbols.namesake chemistry.chemical_compound Isomerism Ab initio quantum chemistry methods Nucleic Acids Physical and Theoretical Chemistry Spectroscopy AB-INITIO Spectrum Analysis Temperature Tautomer Carbon Oxygen chemistry X-RAY-ABSORPTION Boltzmann constant symbols Quantum Theory Core level Absorption (chemistry) DNA-BASE GUANINE |
| Zdroj: | The journal of physical chemistry. A 113 (2009): 9376–9385. doi:10.1021/jp903209t info:cnr-pdr/source/autori:Plekan, O [ 1,2 ] ; Feyer, V [ 1 ] ; Richter, R [ 1 ] ; Coreno, M [ 3 ] ; Vail-Ilosera, G[ 4 ] ; Prince, KC [ 1,5 ] ; Trofimov, AB [ 6,7 ] ; Zaytseva, IL [ 6 ] ; Moskovskaya, TE [ 6 ] ; Gromov, EV [ 6,8 ] ; Schirmer, J [ 8 ]/titolo:An experimental and theoretical core-level study of tautomerism in guanine/doi:10.1021%2Fjp903209t/rivista:The journal of physical chemistry. A/anno:2009/pagina_da:9376/pagina_a:9385/intervallo_pagine:9376–9385/volume:113 |
| ISSN: | 1520-5215 1089-5639 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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