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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/17452
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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 Técnicas2025-09-29T10:17:45Zoai: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:34982025-09-29 10:17:45.479CONICET 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 |
13.070432 |