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dc.contributor.author
Nachtigallová, Dana
dc.contributor.author
Lischka, Hans
dc.contributor.author
Szymczak, Jaroslaw J.
dc.contributor.author
Barbatti, Mario
dc.contributor.author
Hobza, Pavel
dc.contributor.author
Gengeliczki, Zsolt
dc.contributor.author
Pino, Gustavo Ariel
dc.contributor.author
Callahan, Michael P.
dc.contributor.author
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/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Uracil
dc.subject
Photochemistry
dc.subject
Deactivation
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
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
dc.description.fil
Fil: Lischka, Hans. Universidad de Viena; Austria
dc.description.fil
Fil: Szymczak, Jaroslaw J.. Universidad de Viena; Austria
dc.description.fil
Fil: Barbatti, Mario. Universidad de Viena; Austria
dc.description.fil
Fil: Hobza, Pavel. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa
dc.description.fil
Fil: Gengeliczki, Zsolt. University of Stanford; Estados Unidos
dc.description.fil
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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