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dc.contributor.author
Nachtigallová, Dana  
dc.contributor.author
Lischka, Hans  
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Szymczak, Jaroslaw J.  
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Barbatti, Mario  
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Hobza, Pavel  
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Gengeliczki, Zsolt  
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Pino, Gustavo Ariel  
dc.contributor.author
Callahan, Michael P.  
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De Vries, Mattanjah S.  
dc.date.available
2019-02-18T18:26:49Z  
dc.date.issued
2010-05  
dc.identifier.citation
Nachtigallová, Dana; Lischka, Hans; Szymczak, Jaroslaw J.; Barbatti, Mario; Hobza, Pavel; et al.; The effect of C5 substitution on the photochemistry of uracil; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 12; 19; 5-2010; 4924-4933  
dc.identifier.issn
1463-9076  
dc.identifier.uri
http://hdl.handle.net/11336/70345  
dc.description.abstract
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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
Royal Society of Chemistry  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Uracil  
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Photochemistry  
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Deactivation  
dc.subject.classification
Otras Ciencias Químicas  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
The effect of C5 substitution on the photochemistry of uracil  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-02-12T17:06:55Z  
dc.journal.volume
12  
dc.journal.number
19  
dc.journal.pagination
4924-4933  
dc.journal.pais
Reino Unido  
dc.journal.ciudad
Cambridge  
dc.description.fil
Fil: Nachtigallová, Dana. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa  
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Fil: Lischka, Hans. Universidad de Viena; Austria  
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Fil: Szymczak, Jaroslaw J.. Universidad de Viena; Austria  
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Fil: Barbatti, Mario. Universidad de Viena; Austria  
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Fil: Hobza, Pavel. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa  
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Fil: Gengeliczki, Zsolt. University of Stanford; Estados Unidos  
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Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina  
dc.description.fil
Fil: Callahan, Michael P.. Goddard Space Flight Center; Estados Unidos  
dc.description.fil
Fil: De Vries, Mattanjah S.. California State University; Estados Unidos  
dc.journal.title
Physical Chemistry Chemical Physics  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b925803p#!divAbstract  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/b925803p  

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