Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings

Autores
Velásquez, Angie; Chamorro, Yuly; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo, Albeiro
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by water ⋯ water interactions are found. Cation ⋯ water contacts transcend the electrostatic interactions of simplistic ionic bonding. The formal charge causes a chaotropic effect in the structure of the solvent affecting water to water hydrogen bonds and inducing water dissociation and microsolvation of the resulting H+, OH− ions in extreme cases. Relativistic effects are close to 0.7% or smaller in geometries and electronic energies, but they are around 27% for shieldings of Ba2+ clusters. The nuclei of the central cations are deshielded (around 10% in going from (Formula presented.) to (Formula presented.)) due to microsolvation.
Fil: Velásquez, Angie. Universidad de Antioquia; Colombia
Fil: Chamorro, Yuly. University Of Groningen. Faculty Of Science And Engineering.; Países Bajos. Universidad de Antioquia; Colombia
Fil: Maldonado, Alejandro Fabián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Restrepo, Albeiro. Universidad de Antioquia; Colombia
Materia
BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
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:11336/148688
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldingsVelásquez, AngieChamorro, YulyMaldonado, Alejandro FabiánAucar, Gustavo AdolfoRestrepo, AlbeiroBONDING INTERACTIONSMICROSOLVATIONNUCLEAR MAGNETIC SHIELDINGSRELATIVISTIC EFFECTShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by water ⋯ water interactions are found. Cation ⋯ water contacts transcend the electrostatic interactions of simplistic ionic bonding. The formal charge causes a chaotropic effect in the structure of the solvent affecting water to water hydrogen bonds and inducing water dissociation and microsolvation of the resulting H+, OH− ions in extreme cases. Relativistic effects are close to 0.7% or smaller in geometries and electronic energies, but they are around 27% for shieldings of Ba2+ clusters. The nuclei of the central cations are deshielded (around 10% in going from (Formula presented.) to (Formula presented.)) due to microsolvation.Fil: Velásquez, Angie. Universidad de Antioquia; ColombiaFil: Chamorro, Yuly. University Of Groningen. Faculty Of Science And Engineering.; Países Bajos. Universidad de Antioquia; ColombiaFil: Maldonado, Alejandro Fabián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; ArgentinaFil: Restrepo, Albeiro. Universidad de Antioquia; ColombiaJohn Wiley & Sons Inc2021-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/148688Velásquez, Angie; Chamorro, Yuly; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo, Albeiro; Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 121; 18; 6-2021; 1-140020-7608CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/qua.26753info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:07:05Zoai:ri.conicet.gov.ar:11336/148688instacron: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 10:07:05.596CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
title Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
spellingShingle Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
Velásquez, Angie
BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
title_short Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
title_full Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
title_fullStr Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
title_full_unstemmed Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
title_sort Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
dc.creator.none.fl_str_mv Velásquez, Angie
Chamorro, Yuly
Maldonado, Alejandro Fabián
Aucar, Gustavo Adolfo
Restrepo, Albeiro
author Velásquez, Angie
author_facet Velásquez, Angie
Chamorro, Yuly
Maldonado, Alejandro Fabián
Aucar, Gustavo Adolfo
Restrepo, Albeiro
author_role author
author2 Chamorro, Yuly
Maldonado, Alejandro Fabián
Aucar, Gustavo Adolfo
Restrepo, Albeiro
author2_role author
author
author
author
dc.subject.none.fl_str_mv BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
topic BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by water ⋯ water interactions are found. Cation ⋯ water contacts transcend the electrostatic interactions of simplistic ionic bonding. The formal charge causes a chaotropic effect in the structure of the solvent affecting water to water hydrogen bonds and inducing water dissociation and microsolvation of the resulting H+, OH− ions in extreme cases. Relativistic effects are close to 0.7% or smaller in geometries and electronic energies, but they are around 27% for shieldings of Ba2+ clusters. The nuclei of the central cations are deshielded (around 10% in going from (Formula presented.) to (Formula presented.)) due to microsolvation.
Fil: Velásquez, Angie. Universidad de Antioquia; Colombia
Fil: Chamorro, Yuly. University Of Groningen. Faculty Of Science And Engineering.; Países Bajos. Universidad de Antioquia; Colombia
Fil: Maldonado, Alejandro Fabián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Aucar, Gustavo Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
Fil: Restrepo, Albeiro. Universidad de Antioquia; Colombia
description An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by water ⋯ water interactions are found. Cation ⋯ water contacts transcend the electrostatic interactions of simplistic ionic bonding. The formal charge causes a chaotropic effect in the structure of the solvent affecting water to water hydrogen bonds and inducing water dissociation and microsolvation of the resulting H+, OH− ions in extreme cases. Relativistic effects are close to 0.7% or smaller in geometries and electronic energies, but they are around 27% for shieldings of Ba2+ clusters. The nuclei of the central cations are deshielded (around 10% in going from (Formula presented.) to (Formula presented.)) due to microsolvation.
publishDate 2021
dc.date.none.fl_str_mv 2021-06
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/11336/148688
Velásquez, Angie; Chamorro, Yuly; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo, Albeiro; Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 121; 18; 6-2021; 1-14
0020-7608
CONICET Digital
CONICET
url http://hdl.handle.net/11336/148688
identifier_str_mv Velásquez, Angie; Chamorro, Yuly; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo, Albeiro; Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 121; 18; 6-2021; 1-14
0020-7608
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/qua.26753
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 John Wiley & Sons Inc
publisher.none.fl_str_mv John Wiley & Sons Inc
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
_version_ 1844613926563610624
score 13.070432

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