Double hole lump interaction between halogen atoms

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...

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Autores principales: Duarte, Darío Jorge Roberto, Peruchena, Nélida María, Alkorta, Ibon
Formato: Artículo
Lenguaje:Inglés
Publicado: American Chemical Society 2021
Materias:
Charge density
Molecular interactions
Laplacian
Lmoeda
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27906
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27906
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spelling I48-R184-123456789-279062025-03-06T11:06:23Z Double hole lump interaction between halogen atoms Duarte, Darío Jorge Roberto Peruchena, Nélida María Alkorta, Ibon Charge density Molecular interactions Laplacian Lmoeda 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. 2021-05-10T18:44:41Z 2021-05-10T18:44:41Z 2015-03-31 Artículo 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 eng https://pubs.acs.org/doi/10.1021/jp511118s https://doi.org/10.1021/jp511118s openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf American Chemical Society Journal of Physical Chemistry A, 2015, vol. 119, no. 16, p. 3746- 3752.
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
topic Charge density
Molecular interactions
Laplacian
Lmoeda
spellingShingle Charge density
Molecular interactions
Laplacian
Lmoeda
Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
Double hole lump interaction between halogen atoms
topic_facet Charge density
Molecular interactions
Laplacian
Lmoeda
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.
format Artículo
author Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author_facet Duarte, Darío Jorge Roberto
Peruchena, Nélida María
Alkorta, Ibon
author_sort Duarte, Darío Jorge Roberto
title Double hole lump interaction between halogen atoms
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
publisher American Chemical Society
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27906
work_keys_str_mv AT duartedariojorgeroberto doubleholelumpinteractionbetweenhalogenatoms
AT peruchenanelidamaria doubleholelumpinteractionbetweenhalogenatoms
AT alkortaibon doubleholelumpinteractionbetweenhalogenatoms
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