Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation

Autores
Molina, Franco Leonardo; Dezalay, Jordan; Soorkia, Satchin; Broquier, Michel; Hochlaf, Majdi; Pino, Gustavo Ariel; Grégoire, Gilles
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Oxidation of the nucleobases is of great concern for the stability of DNA strands and is considered as a source of mutagenesis and cancer. However, precise spectroscopy data, in particular in their electronic excited states are scarce if not missing. We here report an original way to produce isomer-selected radical cations of DNA bases, exemplified in the case of cytosine, through the photodissociation of cold cytosine-silver (C-Ag+) complex. IR-UV dip spectroscopy of C-Ag+ features fingerprint bands for the two keto-amino cytosine tautomers. UV photodissociation (UVPD) of the isomer-selected C-Ag+ complexes produces the cytosine radical cation (C˙+) without isomerization. IR-UV cryogenic ion spectroscopy of C˙+ allows for the unambiguous structural assignment of the two keto-amino isomers of C˙+. UVPD spectroscopy of the isomer-selected C˙+ species is recorded at a unique spectral resolution. These benchmark spectroscopic data of the electronic excited states of C˙+ are used to assess the quantum chemistry calculations performed at the TD-DFT, CASSCF/CASPT2 and CASSCF/MRCI-F12 levels.
Fil: Molina, Franco Leonardo. 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: Dezalay, Jordan. Universite Paris-Saclay;
Fil: Soorkia, Satchin. Universite Paris-Saclay;
Fil: Broquier, Michel. Universite Paris-Saclay;
Fil: Hochlaf, Majdi. Université Gustave Eiffel; Francia
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: Grégoire, Gilles. Universite Paris-Saclay;
Materia
Cryogenic
Ions
UV spectroscopy
DFT
TD-DFT
IR spectroscopy
action spectroscopy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/218029
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/218029
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cationMolina, Franco LeonardoDezalay, JordanSoorkia, SatchinBroquier, MichelHochlaf, MajdiPino, Gustavo ArielGrégoire, GillesCryogenicIonsUV spectroscopyDFTTD-DFTIR spectroscopyaction spectroscopyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Oxidation of the nucleobases is of great concern for the stability of DNA strands and is considered as a source of mutagenesis and cancer. However, precise spectroscopy data, in particular in their electronic excited states are scarce if not missing. We here report an original way to produce isomer-selected radical cations of DNA bases, exemplified in the case of cytosine, through the photodissociation of cold cytosine-silver (C-Ag+) complex. IR-UV dip spectroscopy of C-Ag+ features fingerprint bands for the two keto-amino cytosine tautomers. UV photodissociation (UVPD) of the isomer-selected C-Ag+ complexes produces the cytosine radical cation (C˙+) without isomerization. IR-UV cryogenic ion spectroscopy of C˙+ allows for the unambiguous structural assignment of the two keto-amino isomers of C˙+. UVPD spectroscopy of the isomer-selected C˙+ species is recorded at a unique spectral resolution. These benchmark spectroscopic data of the electronic excited states of C˙+ are used to assess the quantum chemistry calculations performed at the TD-DFT, CASSCF/CASPT2 and CASSCF/MRCI-F12 levels.Fil: Molina, Franco Leonardo. 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: Dezalay, Jordan. Universite Paris-Saclay;Fil: Soorkia, Satchin. Universite Paris-Saclay;Fil: Broquier, Michel. Universite Paris-Saclay;Fil: Hochlaf, Majdi. Université Gustave Eiffel; FranciaFil: 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: Grégoire, Gilles. Universite Paris-Saclay;Royal Society of Chemistry2022-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/218029Molina, Franco Leonardo; Dezalay, Jordan; Soorkia, Satchin; Broquier, Michel; Hochlaf, Majdi; et al.; Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 41; 10-2022; 25182-251901463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/d2cp03953binfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:41:53Zoai:ri.conicet.gov.ar:11336/218029instacron: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:34982025-10-22 11:41:53.507CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
title Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
spellingShingle Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
Molina, Franco Leonardo
Cryogenic
Ions
UV spectroscopy
DFT
TD-DFT
IR spectroscopy
action spectroscopy
title_short Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
title_full Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
title_fullStr Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
title_full_unstemmed Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
title_sort Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation
dc.creator.none.fl_str_mv Molina, Franco Leonardo
Dezalay, Jordan
Soorkia, Satchin
Broquier, Michel
Hochlaf, Majdi
Pino, Gustavo Ariel
Grégoire, Gilles
author Molina, Franco Leonardo
author_facet Molina, Franco Leonardo
Dezalay, Jordan
Soorkia, Satchin
Broquier, Michel
Hochlaf, Majdi
Pino, Gustavo Ariel
Grégoire, Gilles
author_role author
author2 Dezalay, Jordan
Soorkia, Satchin
Broquier, Michel
Hochlaf, Majdi
Pino, Gustavo Ariel
Grégoire, Gilles
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Cryogenic
Ions
UV spectroscopy
DFT
TD-DFT
IR spectroscopy
action spectroscopy
topic Cryogenic
Ions
UV spectroscopy
DFT
TD-DFT
IR spectroscopy
action spectroscopy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Oxidation of the nucleobases is of great concern for the stability of DNA strands and is considered as a source of mutagenesis and cancer. However, precise spectroscopy data, in particular in their electronic excited states are scarce if not missing. We here report an original way to produce isomer-selected radical cations of DNA bases, exemplified in the case of cytosine, through the photodissociation of cold cytosine-silver (C-Ag+) complex. IR-UV dip spectroscopy of C-Ag+ features fingerprint bands for the two keto-amino cytosine tautomers. UV photodissociation (UVPD) of the isomer-selected C-Ag+ complexes produces the cytosine radical cation (C˙+) without isomerization. IR-UV cryogenic ion spectroscopy of C˙+ allows for the unambiguous structural assignment of the two keto-amino isomers of C˙+. UVPD spectroscopy of the isomer-selected C˙+ species is recorded at a unique spectral resolution. These benchmark spectroscopic data of the electronic excited states of C˙+ are used to assess the quantum chemistry calculations performed at the TD-DFT, CASSCF/CASPT2 and CASSCF/MRCI-F12 levels.
Fil: Molina, Franco Leonardo. 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: Dezalay, Jordan. Universite Paris-Saclay;
Fil: Soorkia, Satchin. Universite Paris-Saclay;
Fil: Broquier, Michel. Universite Paris-Saclay;
Fil: Hochlaf, Majdi. Université Gustave Eiffel; Francia
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: Grégoire, Gilles. Universite Paris-Saclay;
description Oxidation of the nucleobases is of great concern for the stability of DNA strands and is considered as a source of mutagenesis and cancer. However, precise spectroscopy data, in particular in their electronic excited states are scarce if not missing. We here report an original way to produce isomer-selected radical cations of DNA bases, exemplified in the case of cytosine, through the photodissociation of cold cytosine-silver (C-Ag+) complex. IR-UV dip spectroscopy of C-Ag+ features fingerprint bands for the two keto-amino cytosine tautomers. UV photodissociation (UVPD) of the isomer-selected C-Ag+ complexes produces the cytosine radical cation (C˙+) without isomerization. IR-UV cryogenic ion spectroscopy of C˙+ allows for the unambiguous structural assignment of the two keto-amino isomers of C˙+. UVPD spectroscopy of the isomer-selected C˙+ species is recorded at a unique spectral resolution. These benchmark spectroscopic data of the electronic excited states of C˙+ are used to assess the quantum chemistry calculations performed at the TD-DFT, CASSCF/CASPT2 and CASSCF/MRCI-F12 levels.
publishDate 2022
dc.date.none.fl_str_mv 2022-10
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/11336/218029
Molina, Franco Leonardo; Dezalay, Jordan; Soorkia, Satchin; Broquier, Michel; Hochlaf, Majdi; et al.; Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 41; 10-2022; 25182-25190
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/218029
identifier_str_mv Molina, Franco Leonardo; Dezalay, Jordan; Soorkia, Satchin; Broquier, Michel; Hochlaf, Majdi; et al.; Cryogenic IR and UV spectroscopy of isomer-selected cytosine radical cation; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 24; 41; 10-2022; 25182-25190
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/d2cp03953b
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc/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 12.982451

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