Halogen Bonds Stabilised by an Electronic Exchange Channel

Autores
Miranda, Matias Orlando; Duarte, Darío Jorge Roberto
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting quantum atom (IQA) method and analysis of the electrostatic potential have been applied to O−Cl⋅⋅⋅B (B=CO, PH3, SH2, CS, NH3, OH−) complexes. The results show that in their equilibrium geometry the stabilizing effect that arises from the Pauli exclusion principle is larger in magnitude than the electrostatic interactions. Besides, it appears that an electronic exchange channel is established at a certain approach distance between the monomers.
Fil: Miranda, Matias Orlando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
Materia
BOND THEORY
EDA
ELECTROSTATIC POTENTIAL
EXCHANGE INTERACTIONS
HALOGEN BONDS
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:11336/170663
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Halogen Bonds Stabilised by an Electronic Exchange ChannelMiranda, Matias OrlandoDuarte, Darío Jorge RobertoBOND THEORYEDAELECTROSTATIC POTENTIALEXCHANGE INTERACTIONSHALOGEN BONDShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting quantum atom (IQA) method and analysis of the electrostatic potential have been applied to O−Cl⋅⋅⋅B (B=CO, PH3, SH2, CS, NH3, OH−) complexes. The results show that in their equilibrium geometry the stabilizing effect that arises from the Pauli exclusion principle is larger in magnitude than the electrostatic interactions. Besides, it appears that an electronic exchange channel is established at a certain approach distance between the monomers.Fil: Miranda, Matias Orlando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; ArgentinaFil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; ArgentinaWiley Blackwell Publishing, Inc2021-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/170663Miranda, Matias Orlando; Duarte, Darío Jorge Roberto; Halogen Bonds Stabilised by an Electronic Exchange Channel; Wiley Blackwell Publishing, Inc; ChemistrySelect; 6; 4; 1-2021; 680-6842365-6549CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/url/https://dx.doi.org/10.1002/slct.202004032info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:22Zoai:ri.conicet.gov.ar:11336/170663instacron: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:34982025-09-03 10:06:22.738CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Halogen Bonds Stabilised by an Electronic Exchange Channel
title Halogen Bonds Stabilised by an Electronic Exchange Channel
spellingShingle Halogen Bonds Stabilised by an Electronic Exchange Channel
Miranda, Matias Orlando
BOND THEORY
EDA
ELECTROSTATIC POTENTIAL
EXCHANGE INTERACTIONS
HALOGEN BONDS
title_short Halogen Bonds Stabilised by an Electronic Exchange Channel
title_full Halogen Bonds Stabilised by an Electronic Exchange Channel
title_fullStr Halogen Bonds Stabilised by an Electronic Exchange Channel
title_full_unstemmed Halogen Bonds Stabilised by an Electronic Exchange Channel
title_sort Halogen Bonds Stabilised by an Electronic Exchange Channel
dc.creator.none.fl_str_mv Miranda, Matias Orlando
Duarte, Darío Jorge Roberto
author Miranda, Matias Orlando
author_facet Miranda, Matias Orlando
Duarte, Darío Jorge Roberto
author_role author
author2 Duarte, Darío Jorge Roberto
author2_role author
dc.subject.none.fl_str_mv BOND THEORY
EDA
ELECTROSTATIC POTENTIAL
EXCHANGE INTERACTIONS
HALOGEN BONDS
topic BOND THEORY
EDA
ELECTROSTATIC POTENTIAL
EXCHANGE INTERACTIONS
HALOGEN BONDS
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 σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting quantum atom (IQA) method and analysis of the electrostatic potential have been applied to O−Cl⋅⋅⋅B (B=CO, PH3, SH2, CS, NH3, OH−) complexes. The results show that in their equilibrium geometry the stabilizing effect that arises from the Pauli exclusion principle is larger in magnitude than the electrostatic interactions. Besides, it appears that an electronic exchange channel is established at a certain approach distance between the monomers.
Fil: Miranda, Matias Orlando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
description The σ-hole is an important concept which has been widely used lately to describe the halogen bond (XB) essentially as electrostatic in nature. However, this idea is not free of controversy. For the sake of this work, localised molecular orbital energy decomposition analysis (LMOEDA), interacting quantum atom (IQA) method and analysis of the electrostatic potential have been applied to O−Cl⋅⋅⋅B (B=CO, PH3, SH2, CS, NH3, OH−) complexes. The results show that in their equilibrium geometry the stabilizing effect that arises from the Pauli exclusion principle is larger in magnitude than the electrostatic interactions. Besides, it appears that an electronic exchange channel is established at a certain approach distance between the monomers.
publishDate 2021
dc.date.none.fl_str_mv 2021-01
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/11336/170663
Miranda, Matias Orlando; Duarte, Darío Jorge Roberto; Halogen Bonds Stabilised by an Electronic Exchange Channel; Wiley Blackwell Publishing, Inc; ChemistrySelect; 6; 4; 1-2021; 680-684
2365-6549
CONICET Digital
CONICET
url http://hdl.handle.net/11336/170663
identifier_str_mv Miranda, Matias Orlando; Duarte, Darío Jorge Roberto; Halogen Bonds Stabilised by an Electronic Exchange Channel; Wiley Blackwell Publishing, Inc; ChemistrySelect; 6; 4; 1-2021; 680-684
2365-6549
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/url/https://dx.doi.org/10.1002/slct.202004032
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
dc.publisher.none.fl_str_mv Wiley Blackwell Publishing, Inc
publisher.none.fl_str_mv Wiley Blackwell Publishing, 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
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score 13.13397

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