Double hole lump interaction between halogen atoms
- Autores
- Duarte, Darío Jorge Roberto; Peruchena, Nélida María; Alkorta, Ibon
- Año de publicación
- 2015
- 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: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España.
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. - Fuente
- Journal of Physical Chemistry A, 2015, vol. 119, no. 16, p. 3746- 3752.
- Materia
-
Charge density
Molecular interactions
Laplacian
Lmoeda - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Universidad Nacional del Nordeste
- OAI Identificador
- oai:repositorio.unne.edu.ar:123456789/27906
Ver los metadatos del registro completo
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Double hole lump interaction between halogen atomsDuarte, Darío Jorge RobertoPeruchena, Nélida MaríaAlkorta, IbonCharge densityMolecular interactionsLaplacianLmoedaFil:Duarte, Darío Jorge Roberto. 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.Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España.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.American Chemical Society2015-03-31info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfDuarte, Darío Jorge Roberto, Peruchena, Nélida María y Alkorta, Ibon, 2015. Double hole lump interaction between halogen atoms. Journal of Physical Chemistry A. Washington D. C: American Chemical Society, vol. 119, no. 16, p. 3746- 3752. ISSN 1520-5215.1089-5639http://repositorio.unne.edu.ar/handle/123456789/27906Journal of Physical Chemistry A, 2015, vol. 119, no. 16, p. 3746- 3752.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenghttps://pubs.acs.org/doi/10.1021/jp511118shttps://doi.org/10.1021/jp511118sinfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2025-09-29T14:30:38Zoai:repositorio.unne.edu.ar:123456789/27906instacron: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:48712025-09-29 14:30:38.601Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse |
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, Nélida María Alkorta, Ibon |
author |
Duarte, Darío Jorge Roberto |
author_facet |
Duarte, Darío Jorge Roberto Peruchena, Nélida María Alkorta, Ibon |
author_role |
author |
author2 |
Peruchena, Nélida María 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 |
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: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Alkorta, Ibon. Consejo Superior de Investigaciones Científicas. Instituto de Química Médica; España. 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. |
description |
Fil:Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. |
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 |
Duarte, Darío Jorge Roberto, Peruchena, Nélida María y Alkorta, Ibon, 2015. Double hole lump interaction between halogen atoms. Journal of Physical Chemistry A. Washington D. C: American Chemical Society, vol. 119, no. 16, p. 3746- 3752. ISSN 1520-5215. 1089-5639 http://repositorio.unne.edu.ar/handle/123456789/27906 |
identifier_str_mv |
Duarte, Darío Jorge Roberto, Peruchena, Nélida María y Alkorta, Ibon, 2015. Double hole lump interaction between halogen atoms. Journal of Physical Chemistry A. Washington D. C: American Chemical Society, vol. 119, no. 16, p. 3746- 3752. ISSN 1520-5215. 1089-5639 |
url |
http://repositorio.unne.edu.ar/handle/123456789/27906 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
https://pubs.acs.org/doi/10.1021/jp511118s https://doi.org/10.1021/jp511118s |
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 |
American Chemical Society |
publisher.none.fl_str_mv |
American Chemical Society |
dc.source.none.fl_str_mv |
Journal of Physical Chemistry A, 2015, vol. 119, no. 16, p. 3746- 3752. 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 |
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1844621694421958656 |
score |
12.559606 |