Double hole-lump interaction between halogen atoms

Autores
Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Alkorta, Ibon
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen–halogen contacts in the complexes R–X···X–R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions lump(X1) → hole(X2) and lump(X2) → hole(X1) [or equivalently [VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and the charge transfers LP(X1) → σ*(R–X2) and LP(X2) → σ*(R–X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is the most important attractive term for all the complexes studied here, save one.
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
Materia
Charge Density
Molecular Interactions
Laplacian
Lmoeda
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:11336/17452
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/17452
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Double hole-lump interaction between halogen atomsDuarte, Darío Jorge RobertoPeruchena, Nelida MariaAlkorta, IbonCharge DensityMolecular InteractionsLaplacianLmoedahttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen–halogen contacts in the complexes R–X···X–R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions lump(X1) → hole(X2) and lump(X2) → hole(X1) [or equivalently [VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and the charge transfers LP(X1) → σ*(R–X2) and LP(X2) → σ*(R–X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is the most important attractive term for all the complexes studied here, save one.Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; EspañaAmerican Chemical Society2015-03-31info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/17452Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Alkorta, Ibon; Double hole-lump interaction between halogen atoms; American Chemical Society; Journal of Physical Chemistry A; 119; 16; 31-3-2015; 3746-37521089-56391520-5215enginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp511118sinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp511118sinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:48:05Zoai:ri.conicet.gov.ar:11336/17452instacron: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:34982025-10-22 11:48:05.212CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Double hole-lump interaction between halogen atoms
title Double hole-lump interaction between halogen atoms
spellingShingle Double hole-lump interaction between halogen atoms
Duarte, Darío Jorge Roberto
Charge Density
Molecular Interactions
Laplacian
Lmoeda
title_short Double hole-lump interaction between halogen atoms
title_full Double hole-lump interaction between halogen atoms
title_fullStr Double hole-lump interaction between halogen atoms
title_full_unstemmed Double hole-lump interaction between halogen atoms
title_sort Double hole-lump interaction between halogen atoms
dc.creator.none.fl_str_mv Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
Alkorta, Ibon
author Duarte, Darío Jorge Roberto
author_facet Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
Alkorta, Ibon
author_role author
author2 Peruchena, Nelida Maria
Alkorta, Ibon
author2_role author
author
dc.subject.none.fl_str_mv Charge Density
Molecular Interactions
Laplacian
Lmoeda
topic Charge Density
Molecular Interactions
Laplacian
Lmoeda
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen–halogen contacts in the complexes R–X···X–R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions lump(X1) → hole(X2) and lump(X2) → hole(X1) [or equivalently [VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and the charge transfers LP(X1) → σ*(R–X2) and LP(X2) → σ*(R–X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is the most important attractive term for all the complexes studied here, save one.
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Peruchena, Nelida Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Medica; España
description In this paper a theoretical study has been carried out to investigate the nature of the unusual halogen–halogen contacts in the complexes R–X···X–R (with R = −H, −Cl, −F and X = Cl, Br, I). AIM, NBO, and MEP analyses have been used to characterize X···X interactions. Formation of the unusual X···X interactions leads to a significant increase of electron charge density in the bonding region between the two halogen atoms. The geometry and stability of these complexes is mainly due to electrostatic interactions lump(X1) → hole(X2) and lump(X2) → hole(X1) [or equivalently [VS,min(X1) → VS,max(X2) and VS,min(X2) → VS,max(X1)] and the charge transfers LP(X1) → σ*(R–X2) and LP(X2) → σ*(R–X1). In other words, these findings suggest that the electrostatic interactions and the charge transfer play a substantial role in determining the optimal geometry of these complexes, as in conventional halogen bonds, even though the dispersion term is the most important attractive term for all the complexes studied here, save one.
publishDate 2015
dc.date.none.fl_str_mv 2015-03-31
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/11336/17452
Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Alkorta, Ibon; Double hole-lump interaction between halogen atoms; American Chemical Society; Journal of Physical Chemistry A; 119; 16; 31-3-2015; 3746-3752
1089-5639
1520-5215
url http://hdl.handle.net/11336/17452
identifier_str_mv Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Alkorta, Ibon; Double hole-lump interaction between halogen atoms; American Chemical Society; Journal of Physical Chemistry A; 119; 16; 31-3-2015; 3746-3752
1089-5639
1520-5215
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp511118s
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp511118s
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 12.982451

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