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  Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range

Homem, M. G. P., López-Castillo, A., Barbatti, M. C., Rosa, L. F. S., Iza, P., Cavasso-Filho, R. L., et al. (2012). Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range. The Journal of Chemical Physics, 137(18): 184305.. doi:10.1063/1.4765336.

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Homem, M. G. P.1, Autor
López-Castillo, A.2, Autor
Barbatti, Mario Cesar3, 4, Autor           
Rosa, L. F. S.1, Autor
Iza, P.5, Autor
Cavasso-Filho, R. L.6, Autor
Farenzena, L. S.1, Autor
Lee, M. T.2, Autor
Iga, I.2, Autor
Affiliations:
1Departamento de Física, UFSC, 1356588040-970 Florianópolis, SC, Brazil , ou_persistent22              
2Departamento de Química, UFSCar, 13565-905 São Carlos, SP, Brazil , ou_persistent22              
3Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445594              
4Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, DE, ou_1445590              
5Instituto de Ciencias Físicas, Escuela Superior Politécnica del Litoral (ESPOL), 09-01-5863 Guayaquil, Ecuador , ou_persistent22              
6Centro de Ciências Naturais e Humanas, UFABC, 09090-400 Santo André, SP, Brazil , ou_persistent22              

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 Zusammenfassung: In this work, we report a joint experimental-theoretical investigation on interaction of vacuum-ultraviolet radiation with trimethylphosphate (TMP) molecule (C3H9O4P) in gas phase. This species together with tetrahydrofuran (THF) are model compounds of deoxyribose nucleic acids (DNA)/ribose nucleic acids (RNA) backbone. Absolute photoabsorption cross sections (σa) and ionization yields (η) are measured using the double-ion-chamber technique in the 11.0–21.45 eV energy range. Photoionization (σi) and neutral-decay (σn) cross sections in absolute scale are also derived. Moreover, theoretical photoabsorption cross sections are calculated using the time-dependent density functional theory from the excitation threshold up to 16 eV. Good agreement between the present calculated and experimental photoabsorption cross sections in the 11.0–14.5 eV range is encouraging. Also, the present measured data of σa and σi for TMP are about 1.3 and 1.5 times of those of THF, respectively. Thus, the experimental evidences that the majority of strand breaks being located at sugar rings in the irradiated DNA/RNA backbone moiety may be induced by a possible migration of the hole, initially created at phosphate group, to the linked sugar groups. Finally, absolute partial photoionization cross sections are derived from the experimental time-of-flight mass spectra.

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 Datum: 2012
 Publikationsstatus: Erschienen
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4765336
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Titel: The Journal of Chemical Physics
Genre der Quelle: Zeitschrift
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Seiten: - Band / Heft: 137 (18) Artikelnummer: 184305. Start- / Endseite: - Identifikator: -