Solvation of barium atoms and singly charged cations in acetonitrile clusters

Autores
Taccone, Martín Ignacio; Berdakin, Matias; Baptista, Leonardo; Pino, Gustavo Ariel; Rossa, Maximiliano
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The size distributions of neutral and cationic Bax(CH3CN)n (x = 0, +1; n ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The size distribution for cations is in the range of n = 1-7, whereas only the n = 1 complex is observed for neutral clusters, and these two features are unaffected by the variables controlling the performance of the cluster source. The distinct behavior is compatible with the expected charge-dipole interactions in the ionic species, which are stronger than the dipole induced-dipole interactions at play in neutral clusters, and it is corroborated by the relative magnitude of the theoretical successive binding energies (SBEs) for the lowest-lying isomers of cationic and neutral clusters with n = 1-5, as computed at the density functional theory level. The theoretical results also allow for the rationalization of the bimodal Ba+(CH3CN)1-7 size distribution, featuring an apparent minimum at n = 3, in terms of chiefly 6s-5d σ hybridization of the Ba+ ions, which ultimately leads to a relatively small third SBE for the Ba+(CH3CN)3 complex, as compared to those for n = 1, 2, and 4. Additional Born-Oppenheimer molecular dynamics simulations on the Ba+(CH3CN)2-4 clusters suggest that all of the ligands are coordinated to the Ba+ ion and prevent considering completion of the first solvent shell as responsible for the bimodal size distribution.
Fil: Taccone, Martín Ignacio. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. 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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina
Fil: Berdakin, Matias. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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: Baptista, Leonardo. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidade Federal do Rio de Janeiro; Brasil
Fil: Pino, Gustavo Ariel. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina
Fil: Rossa, Maximiliano. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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
Ion Solvation
Laser Ablation
Laser Spectroscopy
REMPI
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:11336/85490
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/85490
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Solvation of barium atoms and singly charged cations in acetonitrile clustersTaccone, Martín IgnacioBerdakin, MatiasBaptista, LeonardoPino, Gustavo ArielRossa, MaximilianoIon SolvationLaser AblationLaser SpectroscopyREMPIhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The size distributions of neutral and cationic Bax(CH3CN)n (x = 0, +1; n ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The size distribution for cations is in the range of n = 1-7, whereas only the n = 1 complex is observed for neutral clusters, and these two features are unaffected by the variables controlling the performance of the cluster source. The distinct behavior is compatible with the expected charge-dipole interactions in the ionic species, which are stronger than the dipole induced-dipole interactions at play in neutral clusters, and it is corroborated by the relative magnitude of the theoretical successive binding energies (SBEs) for the lowest-lying isomers of cationic and neutral clusters with n = 1-5, as computed at the density functional theory level. The theoretical results also allow for the rationalization of the bimodal Ba+(CH3CN)1-7 size distribution, featuring an apparent minimum at n = 3, in terms of chiefly 6s-5d σ hybridization of the Ba+ ions, which ultimately leads to a relatively small third SBE for the Ba+(CH3CN)3 complex, as compared to those for n = 1, 2, and 4. Additional Born-Oppenheimer molecular dynamics simulations on the Ba+(CH3CN)2-4 clusters suggest that all of the ligands are coordinated to the Ba+ ion and prevent considering completion of the first solvent shell as responsible for the bimodal size distribution.Fil: Taccone, Martín Ignacio. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. 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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; ArgentinaFil: Berdakin, Matias. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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: Baptista, Leonardo. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidade Federal do Rio de Janeiro; BrasilFil: Pino, Gustavo Ariel. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; ArgentinaFil: Rossa, Maximiliano. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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; ArgentinaAmerican Institute of Physics2018-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85490Taccone, Martín Ignacio; Berdakin, Matias; Baptista, Leonardo; Pino, Gustavo Ariel; Rossa, Maximiliano; Solvation of barium atoms and singly charged cations in acetonitrile clusters; American Institute of Physics; Journal of Chemical Physics; 149; 10; 9-20180021-96061089-7690CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/pdf/10.1063/1.5044535?class=pdfinfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.5044535info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-12-23T13:52:37Zoai:ri.conicet.gov.ar:11336/85490instacron: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:34982025-12-23 13:52:37.918CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Solvation of barium atoms and singly charged cations in acetonitrile clusters
title Solvation of barium atoms and singly charged cations in acetonitrile clusters
spellingShingle Solvation of barium atoms and singly charged cations in acetonitrile clusters
Taccone, Martín Ignacio
Ion Solvation
Laser Ablation
Laser Spectroscopy
REMPI
title_short Solvation of barium atoms and singly charged cations in acetonitrile clusters
title_full Solvation of barium atoms and singly charged cations in acetonitrile clusters
title_fullStr Solvation of barium atoms and singly charged cations in acetonitrile clusters
title_full_unstemmed Solvation of barium atoms and singly charged cations in acetonitrile clusters
title_sort Solvation of barium atoms and singly charged cations in acetonitrile clusters
dc.creator.none.fl_str_mv Taccone, Martín Ignacio
Berdakin, Matias
Baptista, Leonardo
Pino, Gustavo Ariel
Rossa, Maximiliano
author Taccone, Martín Ignacio
author_facet Taccone, Martín Ignacio
Berdakin, Matias
Baptista, Leonardo
Pino, Gustavo Ariel
Rossa, Maximiliano
author_role author
author2 Berdakin, Matias
Baptista, Leonardo
Pino, Gustavo Ariel
Rossa, Maximiliano
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ion Solvation
Laser Ablation
Laser Spectroscopy
REMPI
topic Ion Solvation
Laser Ablation
Laser Spectroscopy
REMPI
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 size distributions of neutral and cationic Bax(CH3CN)n (x = 0, +1; n ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The size distribution for cations is in the range of n = 1-7, whereas only the n = 1 complex is observed for neutral clusters, and these two features are unaffected by the variables controlling the performance of the cluster source. The distinct behavior is compatible with the expected charge-dipole interactions in the ionic species, which are stronger than the dipole induced-dipole interactions at play in neutral clusters, and it is corroborated by the relative magnitude of the theoretical successive binding energies (SBEs) for the lowest-lying isomers of cationic and neutral clusters with n = 1-5, as computed at the density functional theory level. The theoretical results also allow for the rationalization of the bimodal Ba+(CH3CN)1-7 size distribution, featuring an apparent minimum at n = 3, in terms of chiefly 6s-5d σ hybridization of the Ba+ ions, which ultimately leads to a relatively small third SBE for the Ba+(CH3CN)3 complex, as compared to those for n = 1, 2, and 4. Additional Born-Oppenheimer molecular dynamics simulations on the Ba+(CH3CN)2-4 clusters suggest that all of the ligands are coordinated to the Ba+ ion and prevent considering completion of the first solvent shell as responsible for the bimodal size distribution.
Fil: Taccone, Martín Ignacio. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. 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. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina
Fil: Berdakin, Matias. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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: Baptista, Leonardo. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidade Federal do Rio de Janeiro; Brasil
Fil: Pino, Gustavo Ariel. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina
Fil: Rossa, Maximiliano. Universidad Nacional de Córdoba. Rectorado. Centro Laser de Ciencias Moleculares; Argentina. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. 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 The size distributions of neutral and cationic Bax(CH3CN)n (x = 0, +1; n ≤ 7) clusters, as produced by a standard laser vaporization-supersonic expansion pick-up source, were determined from molecular beam experiments. The size distribution for cations is in the range of n = 1-7, whereas only the n = 1 complex is observed for neutral clusters, and these two features are unaffected by the variables controlling the performance of the cluster source. The distinct behavior is compatible with the expected charge-dipole interactions in the ionic species, which are stronger than the dipole induced-dipole interactions at play in neutral clusters, and it is corroborated by the relative magnitude of the theoretical successive binding energies (SBEs) for the lowest-lying isomers of cationic and neutral clusters with n = 1-5, as computed at the density functional theory level. The theoretical results also allow for the rationalization of the bimodal Ba+(CH3CN)1-7 size distribution, featuring an apparent minimum at n = 3, in terms of chiefly 6s-5d σ hybridization of the Ba+ ions, which ultimately leads to a relatively small third SBE for the Ba+(CH3CN)3 complex, as compared to those for n = 1, 2, and 4. Additional Born-Oppenheimer molecular dynamics simulations on the Ba+(CH3CN)2-4 clusters suggest that all of the ligands are coordinated to the Ba+ ion and prevent considering completion of the first solvent shell as responsible for the bimodal size distribution.
publishDate 2018
dc.date.none.fl_str_mv 2018-09
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/11336/85490
Taccone, Martín Ignacio; Berdakin, Matias; Baptista, Leonardo; Pino, Gustavo Ariel; Rossa, Maximiliano; Solvation of barium atoms and singly charged cations in acetonitrile clusters; American Institute of Physics; Journal of Chemical Physics; 149; 10; 9-2018
0021-9606
1089-7690
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85490
identifier_str_mv Taccone, Martín Ignacio; Berdakin, Matias; Baptista, Leonardo; Pino, Gustavo Ariel; Rossa, Maximiliano; Solvation of barium atoms and singly charged cations in acetonitrile clusters; American Institute of Physics; Journal of Chemical Physics; 149; 10; 9-2018
0021-9606
1089-7690
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://aip.scitation.org/doi/pdf/10.1063/1.5044535?class=pdf
info:eu-repo/semantics/altIdentifier/doi/10.1063/1.5044535
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 12.952241

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