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

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 w...

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Detalhes bibliográficos
Autores: Velásquez, Angie, Chamorro, Yuly, Maldonado, Alejandro Fabián, Aucar, Gustavo Adolfo, Restrepo, Albeiro
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:Argentina
Recursos:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/148688
Acesso em linha:http://hdl.handle.net/11336/148688
Access Level:acceso abierto
Palavra-chave:BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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repository_id_str
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 Técnicas2024-05-08T13:58:59Zoai: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:34982024-05-08 13:58:59.644CONICET 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
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic BONDING INTERACTIONS
MICROSOLVATION
NUCLEAR MAGNETIC SHIELDINGS
RELATIVISTIC EFFECTS
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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_ 1799195641869500416
score 15.812429

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