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The effect of C5 substitution on the photochemistry of uracil
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SYSNO ASEP 0351531 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The effect of C5 substitution on the photochemistry of uracil Author(s) Nachtigallová, Dana (UOCHB-X) RID, ORCID
Lischka, Hans (UOCHB-X)
Szymczak, J. J. (AT)
Barbatti, M. (AT)
Hobza, Pavel (UOCHB-X) RID, ORCID
Gengeliczki, Z. (US)
Pino, G. (AR)
Callahan, M. P. (US)
Vries de, M. S. (US)Number of authors 9 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 19 (2010), s. 4924-4933Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords excited-state lifetime ; IR/UV double-resonant spectroscopy ; multi-reference ab initio methods ; uracil analogues Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000277359300005 DOI 10.1039/b925803p Annotation A combined experimental and theoretical study on the excited-state behavior of the uracil analogues, 5-OH-Ura and 5-NH2-Ura is reported. Two-photon ionization and IR/UV double-resonant spectra show that there is only one tautomer present for each with an excited state lifetime of 1.8 ns for 5-OH-Ura and 12.0 ns for 5-NH2-Ura as determined from pump–probe experiments. The nature of the excited states of both species is investigated by means of multi-reference ab initio methods. Vertical excitation energies, excited state minima, minima on the crossing seam and reaction paths towards them are determined. Sizeable barriers on these paths are found that provide an explanation for the lifetimes of several nanoseconds observed in the experiment. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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