On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics
- Autores
- Cruz Ortiz, Andres Felipe; Taccone, Martín Ignacio; Maitre, Philippe; Rossa, Maximiliano; Pino, Gustavo Ariel
- Año de publicación
- 2020
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Gas-phase interactions between Ba2+ and deprotonated cytosine (C(−H)) were studied in [C(−H)Ba]+ and [C(−H)BaC]+ complexes by IRMPD spectroscopy coupled to tandem mass-spectrometry in combination with DFT calculations. For the [C(−H)BaC]+ complex only one [C(−H)KAN1O−Ba-Canti]+ isomer was found, although the presence of another structure cannot be excluded. This isomer features a central tetracoordinated Ba2+ that simultaneously interacts with keto-amino [C(−H)]− deprotonated on N1 and neutral keto-amino C. Both moieties are in different planes as a consequence of an additional NH…O=C hydrogen bond between C and [C(−H)]−. A sequential IRMPD dynamics is observed in this complex. For the [C(−H)Ba]+ complex produced by electrospray ionization two isomers ([C(−H)KAN1OBa]+ and [C(−H)KAN3OBa]+) were identified, in which Ba2+ interacts simultaneously with the C=O group and the N1 or N3 atom of the keto-amino [C(−H)]−, respectively. A comparison with the related [C(−H)Pb]+ complex (J. Y. Salpin et al., Chem. Phys. Chem. 2014, 15, 2959–2971) is also presented.
Fil: Cruz Ortiz, Andres Felipe. 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: Taccone, Martín Ignacio. 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: Maitre, Philippe. Universite de Paris XI. Laboratoire de Chimie Physique; Francia
Fil: Rossa, Maximiliano. 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: 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 - Materia
-
DENSITY FUNCTIONAL CALCULATIONS
DNA-BASES
ION SPECTROSCOPY
MASS SPECTROMETRY
METAL CATIONS INTERACTIONS - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/144348
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On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamicsCruz Ortiz, Andres FelipeTaccone, Martín IgnacioMaitre, PhilippeRossa, MaximilianoPino, Gustavo ArielDENSITY FUNCTIONAL CALCULATIONSDNA-BASESION SPECTROSCOPYMASS SPECTROMETRYMETAL CATIONS INTERACTIONShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Gas-phase interactions between Ba2+ and deprotonated cytosine (C(−H)) were studied in [C(−H)Ba]+ and [C(−H)BaC]+ complexes by IRMPD spectroscopy coupled to tandem mass-spectrometry in combination with DFT calculations. For the [C(−H)BaC]+ complex only one [C(−H)KAN1O−Ba-Canti]+ isomer was found, although the presence of another structure cannot be excluded. This isomer features a central tetracoordinated Ba2+ that simultaneously interacts with keto-amino [C(−H)]− deprotonated on N1 and neutral keto-amino C. Both moieties are in different planes as a consequence of an additional NH…O=C hydrogen bond between C and [C(−H)]−. A sequential IRMPD dynamics is observed in this complex. For the [C(−H)Ba]+ complex produced by electrospray ionization two isomers ([C(−H)KAN1OBa]+ and [C(−H)KAN3OBa]+) were identified, in which Ba2+ interacts simultaneously with the C=O group and the N1 or N3 atom of the keto-amino [C(−H)]−, respectively. A comparison with the related [C(−H)Pb]+ complex (J. Y. Salpin et al., Chem. Phys. Chem. 2014, 15, 2959–2971) is also presented.Fil: Cruz Ortiz, Andres Felipe. 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: Taccone, Martín Ignacio. 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: Maitre, Philippe. Universite de Paris XI. Laboratoire de Chimie Physique; FranciaFil: Rossa, Maximiliano. 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: 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; ArgentinaWiley VCH Verlag2020-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/144348Cruz Ortiz, Andres Felipe; Taccone, Martín Ignacio; Maitre, Philippe; Rossa, Maximiliano; Pino, Gustavo Ariel; On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics; Wiley VCH Verlag; Chemphyschem; 21; 22; 11-2020; 2571-25821439-42351439-7641CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/10.1002/cphc.202000696info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000696info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:51:34Zoai:ri.conicet.gov.ar:11336/144348instacron: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 09:51:34.904CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
title |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
spellingShingle |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics Cruz Ortiz, Andres Felipe DENSITY FUNCTIONAL CALCULATIONS DNA-BASES ION SPECTROSCOPY MASS SPECTROMETRY METAL CATIONS INTERACTIONS |
title_short |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
title_full |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
title_fullStr |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
title_full_unstemmed |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
title_sort |
On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics |
dc.creator.none.fl_str_mv |
Cruz Ortiz, Andres Felipe Taccone, Martín Ignacio Maitre, Philippe Rossa, Maximiliano Pino, Gustavo Ariel |
author |
Cruz Ortiz, Andres Felipe |
author_facet |
Cruz Ortiz, Andres Felipe Taccone, Martín Ignacio Maitre, Philippe Rossa, Maximiliano Pino, Gustavo Ariel |
author_role |
author |
author2 |
Taccone, Martín Ignacio Maitre, Philippe Rossa, Maximiliano Pino, Gustavo Ariel |
author2_role |
author author author author |
dc.subject.none.fl_str_mv |
DENSITY FUNCTIONAL CALCULATIONS DNA-BASES ION SPECTROSCOPY MASS SPECTROMETRY METAL CATIONS INTERACTIONS |
topic |
DENSITY FUNCTIONAL CALCULATIONS DNA-BASES ION SPECTROSCOPY MASS SPECTROMETRY METAL CATIONS INTERACTIONS |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Gas-phase interactions between Ba2+ and deprotonated cytosine (C(−H)) were studied in [C(−H)Ba]+ and [C(−H)BaC]+ complexes by IRMPD spectroscopy coupled to tandem mass-spectrometry in combination with DFT calculations. For the [C(−H)BaC]+ complex only one [C(−H)KAN1O−Ba-Canti]+ isomer was found, although the presence of another structure cannot be excluded. This isomer features a central tetracoordinated Ba2+ that simultaneously interacts with keto-amino [C(−H)]− deprotonated on N1 and neutral keto-amino C. Both moieties are in different planes as a consequence of an additional NH…O=C hydrogen bond between C and [C(−H)]−. A sequential IRMPD dynamics is observed in this complex. For the [C(−H)Ba]+ complex produced by electrospray ionization two isomers ([C(−H)KAN1OBa]+ and [C(−H)KAN3OBa]+) were identified, in which Ba2+ interacts simultaneously with the C=O group and the N1 or N3 atom of the keto-amino [C(−H)]−, respectively. A comparison with the related [C(−H)Pb]+ complex (J. Y. Salpin et al., Chem. Phys. Chem. 2014, 15, 2959–2971) is also presented. Fil: Cruz Ortiz, Andres Felipe. 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: Taccone, Martín Ignacio. 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: Maitre, Philippe. Universite de Paris XI. Laboratoire de Chimie Physique; Francia Fil: Rossa, Maximiliano. 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: 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 |
description |
Gas-phase interactions between Ba2+ and deprotonated cytosine (C(−H)) were studied in [C(−H)Ba]+ and [C(−H)BaC]+ complexes by IRMPD spectroscopy coupled to tandem mass-spectrometry in combination with DFT calculations. For the [C(−H)BaC]+ complex only one [C(−H)KAN1O−Ba-Canti]+ isomer was found, although the presence of another structure cannot be excluded. This isomer features a central tetracoordinated Ba2+ that simultaneously interacts with keto-amino [C(−H)]− deprotonated on N1 and neutral keto-amino C. Both moieties are in different planes as a consequence of an additional NH…O=C hydrogen bond between C and [C(−H)]−. A sequential IRMPD dynamics is observed in this complex. For the [C(−H)Ba]+ complex produced by electrospray ionization two isomers ([C(−H)KAN1OBa]+ and [C(−H)KAN3OBa]+) were identified, in which Ba2+ interacts simultaneously with the C=O group and the N1 or N3 atom of the keto-amino [C(−H)]−, respectively. A comparison with the related [C(−H)Pb]+ complex (J. Y. Salpin et al., Chem. Phys. Chem. 2014, 15, 2959–2971) is also presented. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-11 |
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/11336/144348 Cruz Ortiz, Andres Felipe; Taccone, Martín Ignacio; Maitre, Philippe; Rossa, Maximiliano; Pino, Gustavo Ariel; On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics; Wiley VCH Verlag; Chemphyschem; 21; 22; 11-2020; 2571-2582 1439-4235 1439-7641 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/144348 |
identifier_str_mv |
Cruz Ortiz, Andres Felipe; Taccone, Martín Ignacio; Maitre, Philippe; Rossa, Maximiliano; Pino, Gustavo Ariel; On the interaction between deprotonated Cytosine (C‐H) and Ba2+: Infrared multiphoton spectroscopy and dynamics; Wiley VCH Verlag; Chemphyschem; 21; 22; 11-2020; 2571-2582 1439-4235 1439-7641 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://onlinelibrary.wiley.com/doi/10.1002/cphc.202000696 info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.202000696 |
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 |
Wiley VCH Verlag |
publisher.none.fl_str_mv |
Wiley VCH Verlag |
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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1844613585018290176 |
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13.070432 |