The effect of C5 substitution on the photochemistry of uracil

Autores
Nachtigallová, Dana; Lischka, Hans; Szymczak, Jaroslaw J.; Barbatti, Mario; Hobza, Pavel; Gengeliczki, Zsolt; Pino, Gustavo Ariel; Callahan, Michael P.; De Vries, Mattanjah S.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Nachtigallová, Dana. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa
Fil: Lischka, Hans. Universidad de Viena; Austria
Fil: Szymczak, Jaroslaw J.. Universidad de Viena; Austria
Fil: Barbatti, Mario. Universidad de Viena; Austria
Fil: Hobza, Pavel. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa
Fil: Gengeliczki, Zsolt. University of Stanford; Estados Unidos
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
Fil: Callahan, Michael P.. Goddard Space Flight Center; Estados Unidos
Fil: De Vries, Mattanjah S.. California State University; Estados Unidos
Materia
Uracil
Photochemistry
Deactivation
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/70345
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The effect of C5 substitution on the photochemistry of uracilNachtigallová, DanaLischka, HansSzymczak, Jaroslaw J.Barbatti, MarioHobza, PavelGengeliczki, ZsoltPino, Gustavo ArielCallahan, Michael P.De Vries, Mattanjah S.UracilPhotochemistryDeactivationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A 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.Fil: Nachtigallová, Dana. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República ChecaFil: Lischka, Hans. Universidad de Viena; AustriaFil: Szymczak, Jaroslaw J.. Universidad de Viena; AustriaFil: Barbatti, Mario. Universidad de Viena; AustriaFil: Hobza, Pavel. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República ChecaFil: Gengeliczki, Zsolt. University of Stanford; Estados UnidosFil: 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; ArgentinaFil: Callahan, Michael P.. Goddard Space Flight Center; Estados UnidosFil: De Vries, Mattanjah S.. California State University; Estados UnidosRoyal Society of Chemistry2010-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/70345Nachtigallová, 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; 4924-49331463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b925803p#!divAbstractinfo:eu-repo/semantics/altIdentifier/doi/10.1039/b925803pinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:52:39Zoai:ri.conicet.gov.ar:11336/70345instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:52:39.784CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The effect of C5 substitution on the photochemistry of uracil
title The effect of C5 substitution on the photochemistry of uracil
spellingShingle The effect of C5 substitution on the photochemistry of uracil
Nachtigallová, Dana
Uracil
Photochemistry
Deactivation
title_short The effect of C5 substitution on the photochemistry of uracil
title_full The effect of C5 substitution on the photochemistry of uracil
title_fullStr The effect of C5 substitution on the photochemistry of uracil
title_full_unstemmed The effect of C5 substitution on the photochemistry of uracil
title_sort The effect of C5 substitution on the photochemistry of uracil
dc.creator.none.fl_str_mv Nachtigallová, Dana
Lischka, Hans
Szymczak, Jaroslaw J.
Barbatti, Mario
Hobza, Pavel
Gengeliczki, Zsolt
Pino, Gustavo Ariel
Callahan, Michael P.
De Vries, Mattanjah S.
author Nachtigallová, Dana
author_facet Nachtigallová, Dana
Lischka, Hans
Szymczak, Jaroslaw J.
Barbatti, Mario
Hobza, Pavel
Gengeliczki, Zsolt
Pino, Gustavo Ariel
Callahan, Michael P.
De Vries, Mattanjah S.
author_role author
author2 Lischka, Hans
Szymczak, Jaroslaw J.
Barbatti, Mario
Hobza, Pavel
Gengeliczki, Zsolt
Pino, Gustavo Ariel
Callahan, Michael P.
De Vries, Mattanjah S.
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Uracil
Photochemistry
Deactivation
topic Uracil
Photochemistry
Deactivation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Nachtigallová, Dana. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa
Fil: Lischka, Hans. Universidad de Viena; Austria
Fil: Szymczak, Jaroslaw J.. Universidad de Viena; Austria
Fil: Barbatti, Mario. Universidad de Viena; Austria
Fil: Hobza, Pavel. Institute of Organic Chemistry and Biochemistry of the Academy of Science of the Czech Republic; República Checa
Fil: Gengeliczki, Zsolt. University of Stanford; Estados Unidos
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
Fil: Callahan, Michael P.. Goddard Space Flight Center; Estados Unidos
Fil: De Vries, Mattanjah S.. California State University; Estados Unidos
description 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.
publishDate 2010
dc.date.none.fl_str_mv 2010-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/70345
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
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/70345
identifier_str_mv 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
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/b925803p#!divAbstract
info:eu-repo/semantics/altIdentifier/doi/10.1039/b925803p
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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