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An experimental and theoretical core-level study of tautomerism in guanine (Articolo in rivista)

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An experimental and theoretical core-level study of tautomerism in guanine (Articolo in rivista) (literal)

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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 ] (2009)
An experimental and theoretical core-level study of tautomerism in guanine
in The journal of physical chemistry. A
(literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#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 ] (literal)

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[ 1 ] Sincrotrone Trieste, I-34012 Trieste, Italy [ 2 ] Inst Electron Phys, UA-88017 Uzhgorod, Ukraine [ 3 ] CNR, IMIP, I-00016 Rome, Italy [ 4 ] Royal Inst Technol, Sch Engn Sci, Dept Phys, S-10691 Stockholm, Sweden [ 5 ] CNR, INFM, Lab Nazl TASC, I-34012 Trieste, Italy [ 6 ] Irkutsk State Univ, Lab Quantum Chem, Irkutsk 664003, Russia [ 7 ] SB RAS, Favorsky Inst Chem, Irkutsk 664033, Russia [ 8 ] Univ Heidelberg, Inst Phys Chem, D-69120 Heidelberg, Germany (literal)

Titolo

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

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. (literal)

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