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
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/27906

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network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling 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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score 12.559606