A model for the effect of ion pairing on an outer sphere electron transfer

Autores
Nazmutdinov, Renat; Quaino, Paola Monica; Colombo, Estefanía; Santos, Elisabeth; Schmickler, Wolfgang
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ion pairing can strongly affect the rates of electron transfer reactions. To explain this effect we propose a model Hamiltonian which describes the interactions between the pairing ion and the reactant, solvent and inner sphere reorganization, and bond breaking. Explicit expressions for the energies of the initial and final states, and for the energy of activation are derived in the weak adiabatic limit. The model is applied to the reduction of Cu(II) in the presence of chloride ions. For this purpose the pertinent system parameters are obtained from density functional theory. Our model explains, why chloride enhances the rate of the first electron transfer in copper deposition.
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Santos, Elisabeth. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; Alemania
Materia
ION PAIRING
HAMILTONIAN
DFT
COPPER DEPOSITION
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:11336/110059
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A model for the effect of ion pairing on an outer sphere electron transferNazmutdinov, RenatQuaino, Paola MonicaColombo, EstefaníaSantos, ElisabethSchmickler, WolfgangION PAIRINGHAMILTONIANDFTCOPPER DEPOSITIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Ion pairing can strongly affect the rates of electron transfer reactions. To explain this effect we propose a model Hamiltonian which describes the interactions between the pairing ion and the reactant, solvent and inner sphere reorganization, and bond breaking. Explicit expressions for the energies of the initial and final states, and for the energy of activation are derived in the weak adiabatic limit. The model is applied to the reduction of Cu(II) in the presence of chloride ions. For this purpose the pertinent system parameters are obtained from density functional theory. Our model explains, why chloride enhances the rate of the first electron transfer in copper deposition.Fil: Nazmutdinov, Renat. Kazan National Research Technological University; RusiaFil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Santos, Elisabeth. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; AlemaniaFil: Schmickler, Wolfgang. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; AlemaniaRoyal Society of Chemistry2020-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/110059Nazmutdinov, Renat; Quaino, Paola Monica; Colombo, Estefanía; Santos, Elisabeth; Schmickler, Wolfgang; A model for the effect of ion pairing on an outer sphere electron transfer; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 5-2020; 13923-139291463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP01915Ainfo:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP01915Ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:46:59Zoai:ri.conicet.gov.ar:11336/110059instacron: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:34982025-10-15 14:46:59.91CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A model for the effect of ion pairing on an outer sphere electron transfer
title A model for the effect of ion pairing on an outer sphere electron transfer
spellingShingle A model for the effect of ion pairing on an outer sphere electron transfer
Nazmutdinov, Renat
ION PAIRING
HAMILTONIAN
DFT
COPPER DEPOSITION
title_short A model for the effect of ion pairing on an outer sphere electron transfer
title_full A model for the effect of ion pairing on an outer sphere electron transfer
title_fullStr A model for the effect of ion pairing on an outer sphere electron transfer
title_full_unstemmed A model for the effect of ion pairing on an outer sphere electron transfer
title_sort A model for the effect of ion pairing on an outer sphere electron transfer
dc.creator.none.fl_str_mv Nazmutdinov, Renat
Quaino, Paola Monica
Colombo, Estefanía
Santos, Elisabeth
Schmickler, Wolfgang
author Nazmutdinov, Renat
author_facet Nazmutdinov, Renat
Quaino, Paola Monica
Colombo, Estefanía
Santos, Elisabeth
Schmickler, Wolfgang
author_role author
author2 Quaino, Paola Monica
Colombo, Estefanía
Santos, Elisabeth
Schmickler, Wolfgang
author2_role author
author
author
author
dc.subject.none.fl_str_mv ION PAIRING
HAMILTONIAN
DFT
COPPER DEPOSITION
topic ION PAIRING
HAMILTONIAN
DFT
COPPER DEPOSITION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ion pairing can strongly affect the rates of electron transfer reactions. To explain this effect we propose a model Hamiltonian which describes the interactions between the pairing ion and the reactant, solvent and inner sphere reorganization, and bond breaking. Explicit expressions for the energies of the initial and final states, and for the energy of activation are derived in the weak adiabatic limit. The model is applied to the reduction of Cu(II) in the presence of chloride ions. For this purpose the pertinent system parameters are obtained from density functional theory. Our model explains, why chloride enhances the rate of the first electron transfer in copper deposition.
Fil: Nazmutdinov, Renat. Kazan National Research Technological University; Rusia
Fil: Quaino, Paola Monica. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Colombo, Estefanía. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Santos, Elisabeth. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; Alemania
Fil: Schmickler, Wolfgang. Universitat Ulm. Faculty Of Natural Sciences. Institute Of Theoretical Physics; Alemania
description Ion pairing can strongly affect the rates of electron transfer reactions. To explain this effect we propose a model Hamiltonian which describes the interactions between the pairing ion and the reactant, solvent and inner sphere reorganization, and bond breaking. Explicit expressions for the energies of the initial and final states, and for the energy of activation are derived in the weak adiabatic limit. The model is applied to the reduction of Cu(II) in the presence of chloride ions. For this purpose the pertinent system parameters are obtained from density functional theory. Our model explains, why chloride enhances the rate of the first electron transfer in copper deposition.
publishDate 2020
dc.date.none.fl_str_mv 2020-05
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/11336/110059
Nazmutdinov, Renat; Quaino, Paola Monica; Colombo, Estefanía; Santos, Elisabeth; Schmickler, Wolfgang; A model for the effect of ion pairing on an outer sphere electron transfer; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 5-2020; 13923-13929
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/110059
identifier_str_mv Nazmutdinov, Renat; Quaino, Paola Monica; Colombo, Estefanía; Santos, Elisabeth; Schmickler, Wolfgang; A model for the effect of ion pairing on an outer sphere electron transfer; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 22; 5-2020; 13923-13929
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2020/CP/D0CP01915A
info:eu-repo/semantics/altIdentifier/doi/10.1039/D0CP01915A
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 Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.22299

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