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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/218029
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:11:58Zoai: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:34982025-09-29 10:11:58.241CONICET 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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1844614022971785216 |
score |
13.070432 |