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

Autores
Duarte, Darío Jorge Roberto; Buralli, Gabriel Jesús; Peruchena, Nélida María
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
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.
Fuente
Chemical Physics Letters, 2018, vol. 710, p. 113-117.
Materia
Energy decomposition analysis
Lewis acid base interactions
Halogen bond
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/27922
Acceder
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oai_identifier_str oai:repositorio.unne.edu.ar:123456789/27922
network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Is σ-hole an electronic exchange channel in YX⋯CO interactions?Duarte, Darío Jorge RobertoBuralli, Gabriel JesúsPeruchena, Nélida MaríaEnergy decomposition analysisLewis acid base interactionsHalogen bondFil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.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.Elsevier Science2018info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfDuarte, Darío Jorge Roberto, Buralli, Gabriel Jesús y Peruchena, Nélida María, 2018. Is σ-hole an electronic exchange channel in YX⋯CO interactions. Chemical Physics Letters. Amsterdam: Elsevier Science, vol. 710, p. 113-117. ISSN 0009-2614.0009-2614http://repositorio.unne.edu.ar/handle/123456789/27922Chemical Physics Letters, 2018, vol. 710, p. 113-117.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2025-10-16T10:07:54Zoai:repositorio.unne.edu.ar:123456789/27922instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712025-10-16 10:07:55.126Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
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
Lewis acid base interactions
Halogen bond
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, Nélida María
author Duarte, Darío Jorge Roberto
author_facet Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nélida María
author_role author
author2 Buralli, Gabriel Jesús
Peruchena, Nélida María
author2_role author
author
dc.subject.none.fl_str_mv Energy decomposition analysis
Lewis acid base interactions
Halogen bond
topic Energy decomposition analysis
Lewis acid base interactions
Halogen bond
dc.description.none.fl_txt_mv Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Buralli, Gabriel Jesús. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
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.
description Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2018
dc.date.none.fl_str_mv 2018
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 Duarte, Darío Jorge Roberto, Buralli, Gabriel Jesús y Peruchena, Nélida María, 2018. Is σ-hole an electronic exchange channel in YX⋯CO interactions. Chemical Physics Letters. Amsterdam: Elsevier Science, vol. 710, p. 113-117. ISSN 0009-2614.
0009-2614
http://repositorio.unne.edu.ar/handle/123456789/27922
identifier_str_mv Duarte, Darío Jorge Roberto, Buralli, Gabriel Jesús y Peruchena, Nélida María, 2018. Is σ-hole an electronic exchange channel in YX⋯CO interactions. Chemical Physics Letters. Amsterdam: Elsevier Science, vol. 710, p. 113-117. ISSN 0009-2614.
0009-2614
url http://repositorio.unne.edu.ar/handle/123456789/27922
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
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 Chemical Physics Letters, 2018, vol. 710, p. 113-117.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname_str Universidad Nacional del Nordeste
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
_version_ 1846146016389103616
score 12.712165

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