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
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/144348
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/144348
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling 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 Técnicas2025-10-22T11:20:57Zoai: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:34982025-10-22 11:20:57.975CONICET 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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score 12.982451

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