Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine

Autores
Pino, Gustavo Ariel; Feraud, Géraldine; Broquier, Michel; Grégoire, Gilles; Soorkia, Satchin; Dedonder, Claude; Jouvet, Christophe
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The excited state lifetimes of DNA bases are often very short due to very efficient non-radiative processes assigned to the ππ∗-nπ∗ coupling. A set of protonated aromatic diazine molecules (pyridazine, pyrimidine and pyrazine C4H5N2+) and protonated pyrimidine DNA bases (cytosine, uracil and thymine), as well as the protonated pyridine (C5H6N+), have been investigated. For all these molecules except one tautomer of protonated uracil (enol-keto), electronic spectroscopy exhibits vibrational line broadening. Excited state geometry optimization at the CC2 level has been conducted to find out whether the excited state lifetimes measured from line broadening can be correlated to the calculated ordering of the ππ∗ and nπ∗ states and the ππ∗-nπ∗ energy gap. The short lifetimes, observed when one nitrogen atom of the ring is not protonated, can be rationalized by relaxation of the ππ∗ state to the nπ∗ state or directly to the electronic ground state through ring puckering.
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: Feraud, Géraldine. Aix Marseille Université; Francia
Fil: Broquier, Michel. Université Paris-Saclay; Francia
Fil: Grégoire, Gilles. Université Paris-Saclay; Francia
Fil: Soorkia, Satchin. Université Paris-Saclay; Francia
Fil: Dedonder, Claude. Aix Marseille Université; Francia
Fil: Jouvet, Christophe. Aix Marseille Université; Francia
Materia
PREBIOTIC
DNA
PROTONATED PYRIDINE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/56488
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azinePino, Gustavo ArielFeraud, GéraldineBroquier, MichelGrégoire, GillesSoorkia, SatchinDedonder, ClaudeJouvet, ChristophePREBIOTICDNAPROTONATED PYRIDINEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The excited state lifetimes of DNA bases are often very short due to very efficient non-radiative processes assigned to the ππ∗-nπ∗ coupling. A set of protonated aromatic diazine molecules (pyridazine, pyrimidine and pyrazine C4H5N2+) and protonated pyrimidine DNA bases (cytosine, uracil and thymine), as well as the protonated pyridine (C5H6N+), have been investigated. For all these molecules except one tautomer of protonated uracil (enol-keto), electronic spectroscopy exhibits vibrational line broadening. Excited state geometry optimization at the CC2 level has been conducted to find out whether the excited state lifetimes measured from line broadening can be correlated to the calculated ordering of the ππ∗ and nπ∗ states and the ππ∗-nπ∗ energy gap. The short lifetimes, observed when one nitrogen atom of the ring is not protonated, can be rationalized by relaxation of the ππ∗ state to the nπ∗ state or directly to the electronic ground state through ring puckering.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; ArgentinaFil: Feraud, Géraldine. Aix Marseille Université; FranciaFil: Broquier, Michel. Université Paris-Saclay; FranciaFil: Grégoire, Gilles. Université Paris-Saclay; FranciaFil: Soorkia, Satchin. Université Paris-Saclay; FranciaFil: Dedonder, Claude. Aix Marseille Université; FranciaFil: Jouvet, Christophe. Aix Marseille Université; FranciaRoyal Society of Chemistry2016-04-13info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/56488Pino, Gustavo Ariel; Feraud, Géraldine; Broquier, Michel; Grégoire, Gilles; Soorkia, Satchin; et al.; Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 30; 13-4-2016; 20126-201341463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/c6cp01345ginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP01345G#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:07:31Zoai:ri.conicet.gov.ar:11336/56488instacron: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:34982025-09-10 13:07:32.183CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
title Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
spellingShingle Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
Pino, Gustavo Ariel
PREBIOTIC
DNA
PROTONATED PYRIDINE
title_short Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
title_full Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
title_fullStr Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
title_full_unstemmed Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
title_sort Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine
dc.creator.none.fl_str_mv Pino, Gustavo Ariel
Feraud, Géraldine
Broquier, Michel
Grégoire, Gilles
Soorkia, Satchin
Dedonder, Claude
Jouvet, Christophe
author Pino, Gustavo Ariel
author_facet Pino, Gustavo Ariel
Feraud, Géraldine
Broquier, Michel
Grégoire, Gilles
Soorkia, Satchin
Dedonder, Claude
Jouvet, Christophe
author_role author
author2 Feraud, Géraldine
Broquier, Michel
Grégoire, Gilles
Soorkia, Satchin
Dedonder, Claude
Jouvet, Christophe
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv PREBIOTIC
DNA
PROTONATED PYRIDINE
topic PREBIOTIC
DNA
PROTONATED PYRIDINE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The excited state lifetimes of DNA bases are often very short due to very efficient non-radiative processes assigned to the ππ∗-nπ∗ coupling. A set of protonated aromatic diazine molecules (pyridazine, pyrimidine and pyrazine C4H5N2+) and protonated pyrimidine DNA bases (cytosine, uracil and thymine), as well as the protonated pyridine (C5H6N+), have been investigated. For all these molecules except one tautomer of protonated uracil (enol-keto), electronic spectroscopy exhibits vibrational line broadening. Excited state geometry optimization at the CC2 level has been conducted to find out whether the excited state lifetimes measured from line broadening can be correlated to the calculated ordering of the ππ∗ and nπ∗ states and the ππ∗-nπ∗ energy gap. The short lifetimes, observed when one nitrogen atom of the ring is not protonated, can be rationalized by relaxation of the ππ∗ state to the nπ∗ state or directly to the electronic ground state through ring puckering.
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: Feraud, Géraldine. Aix Marseille Université; Francia
Fil: Broquier, Michel. Université Paris-Saclay; Francia
Fil: Grégoire, Gilles. Université Paris-Saclay; Francia
Fil: Soorkia, Satchin. Université Paris-Saclay; Francia
Fil: Dedonder, Claude. Aix Marseille Université; Francia
Fil: Jouvet, Christophe. Aix Marseille Université; Francia
description The excited state lifetimes of DNA bases are often very short due to very efficient non-radiative processes assigned to the ππ∗-nπ∗ coupling. A set of protonated aromatic diazine molecules (pyridazine, pyrimidine and pyrazine C4H5N2+) and protonated pyrimidine DNA bases (cytosine, uracil and thymine), as well as the protonated pyridine (C5H6N+), have been investigated. For all these molecules except one tautomer of protonated uracil (enol-keto), electronic spectroscopy exhibits vibrational line broadening. Excited state geometry optimization at the CC2 level has been conducted to find out whether the excited state lifetimes measured from line broadening can be correlated to the calculated ordering of the ππ∗ and nπ∗ states and the ππ∗-nπ∗ energy gap. The short lifetimes, observed when one nitrogen atom of the ring is not protonated, can be rationalized by relaxation of the ππ∗ state to the nπ∗ state or directly to the electronic ground state through ring puckering.
publishDate 2016
dc.date.none.fl_str_mv 2016-04-13
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/11336/56488
Pino, Gustavo Ariel; Feraud, Géraldine; Broquier, Michel; Grégoire, Gilles; Soorkia, Satchin; et al.; Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 30; 13-4-2016; 20126-20134
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/56488
identifier_str_mv Pino, Gustavo Ariel; Feraud, Géraldine; Broquier, Michel; Grégoire, Gilles; Soorkia, Satchin; et al.; Non-radiative processes in protonated diazines, pyrimidine bases and an aromatic azine; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 30; 13-4-2016; 20126-20134
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/doi/10.1039/c6cp01345g
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP01345G#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
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
_version_ 1842980338700124160
score 12.993085

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