Is σ-hole an electronic exchange channel in YX⋯CO interactions?

Autores
Duarte, Darío Jorge Roberto; Buralli, Gabriel Jesús; Peruchena, Nelida Maria
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions.
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
Fil: Buralli, Gabriel Jesús. 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: Peruchena, Nelida Maria. 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
ENERGY DECOMPOSITION ANALYSIS
HALOGEN BOND
LEWIS ACID-BASE INTERACTIONS
σ-HOLE CONCEPT
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:11336/96192
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Is σ-hole an electronic exchange channel in YX⋯CO interactions?Duarte, Darío Jorge RobertoBuralli, Gabriel JesúsPeruchena, Nelida MariaENERGY DECOMPOSITION ANALYSISHALOGEN BONDLEWIS ACID-BASE INTERACTIONSσ-HOLE CONCEPThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions.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; ArgentinaFil: Buralli, Gabriel Jesús. 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: Peruchena, Nelida Maria. 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; ArgentinaElsevier Science2018-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96192Duarte, Darío Jorge Roberto; Buralli, Gabriel Jesús; Peruchena, Nelida Maria; Is σ-hole an electronic exchange channel in YX⋯CO interactions?; Elsevier Science; Chemical Physics Letters; 710; 10-2018; 113-1170009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261418306948?via%3Dihubinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2018.08.060info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:22:43Zoai:ri.conicet.gov.ar:11336/96192instacron: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 14:22:43.979CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title Is σ-hole an electronic exchange channel in YX⋯CO interactions?
spellingShingle Is σ-hole an electronic exchange channel in YX⋯CO interactions?
Duarte, Darío Jorge Roberto
ENERGY DECOMPOSITION ANALYSIS
HALOGEN BOND
LEWIS ACID-BASE INTERACTIONS
σ-HOLE CONCEPT
title_short Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_full Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_fullStr Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_full_unstemmed Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_sort Is σ-hole an electronic exchange channel in YX⋯CO interactions?
dc.creator.none.fl_str_mv Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nelida Maria
author Duarte, Darío Jorge Roberto
author_facet Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nelida Maria
author_role author
author2 Buralli, Gabriel Jesús
Peruchena, Nelida Maria
author2_role author
author
dc.subject.none.fl_str_mv ENERGY DECOMPOSITION ANALYSIS
HALOGEN BOND
LEWIS ACID-BASE INTERACTIONS
σ-HOLE CONCEPT
topic ENERGY DECOMPOSITION ANALYSIS
HALOGEN BOND
LEWIS ACID-BASE INTERACTIONS
σ-HOLE CONCEPT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions.
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
Fil: Buralli, Gabriel Jesús. 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: Peruchena, Nelida Maria. 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 A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions.
publishDate 2018
dc.date.none.fl_str_mv 2018-10
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/11336/96192
Duarte, Darío Jorge Roberto; Buralli, Gabriel Jesús; Peruchena, Nelida Maria; Is σ-hole an electronic exchange channel in YX⋯CO interactions?; Elsevier Science; Chemical Physics Letters; 710; 10-2018; 113-117
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96192
identifier_str_mv Duarte, Darío Jorge Roberto; Buralli, Gabriel Jesús; Peruchena, Nelida Maria; Is σ-hole an electronic exchange channel in YX⋯CO interactions?; Elsevier Science; Chemical Physics Letters; 710; 10-2018; 113-117
0009-2614
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://www.sciencedirect.com/science/article/pii/S0009261418306948?via%3Dihub
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2018.08.060
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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