Halogen bonding. The role of the polarizability of the electron-pair donor

The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analys...

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Autores principales: Duarte, Darío Jorge Roberto, Sosa, Gladis Laura, Peruchena, Nélida María, Alkorta, Ibon
Formato: Artículo
Lenguaje:Inglés
Publicado: Royal Society of Chemistry 2021
Materias:
Halogen bond
Qtaim
Laplacian
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27914
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27914
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spelling I48-R184-123456789-279142025-03-06T10:57:48Z Halogen bonding. The role of the polarizability of the electron-pair donor Duarte, Darío Jorge Roberto Sosa, Gladis Laura Peruchena, Nélida María Alkorta, Ibon Halogen bond Qtaim Laplacian The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of these interactions. The molecular polarizabilities of X–R molecules suggest that the deformation capacity of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these complexes. The topological analysis of the L(r) = 14 r2r(r) function and the detailed analysis of the atomic quadrupole moments reveal that the Br X interactions are electrostatic in nature. The electron acceptor Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The dispersive and polarization forces do not influence the equilibrium molecular geometry. 2021-05-11T19:11:34Z 2021-05-11T19:11:34Z 2016 Artículo Duarte, Darío Jorge Roberto, et al., 2016. Halogen bonding. The role of the polarizability of the electron-pair donor. Physical Chemistry Chemical Physics. Cambridge: Royal Society of Chemistry, vol. 18, no. 10, p. 7300-7309. ISSN 1463-9076. 1463-9076 http://repositorio.unne.edu.ar/handle/123456789/27914 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Royal Society of Chemistry Physical Chemistry Chemical Physics, 2016, vol. 18, no. 10, p. 7300-7309.
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 Halogen bond
Qtaim
Laplacian
spellingShingle Halogen bond
Qtaim
Laplacian
Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
Alkorta, Ibon
Halogen bonding. The role of the polarizability of the electron-pair donor
topic_facet Halogen bond
Qtaim
Laplacian
description The nature of F–Br X–R interactions (with X = F, Cl, Br, I and R = –H, –F) has been investigated through theoretical calculation of molecular potential electrostatic (MEP), molecular polarizability, atoms in molecules (AIM) analysis and energetic decomposition analysis (EDA). A detailed analysis of the MEPs reveals that considering only the static electrostatic interactions is not sufficient to explain the nature of these interactions. The molecular polarizabilities of X–R molecules suggest that the deformation capacity of the electronic cloud of the lone pairs of the X atom plays an important role in the stability of these complexes. The topological analysis of the L(r) = 14 r2r(r) function and the detailed analysis of the atomic quadrupole moments reveal that the Br X interactions are electrostatic in nature. The electron acceptor Br atom causes a polarization of the electronic cloud (electronic induction) on the valence shell of the X atom. Finally, the electrostatic forces and charge transfer play an important role not only in the stabilization of the complex, but also in the determination of the molecular geometry of equilibrium. The dispersive and polarization forces do not influence the equilibrium molecular geometry.
format Artículo
author Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
Alkorta, Ibon
author_facet Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
Alkorta, Ibon
author_sort Duarte, Darío Jorge Roberto
title Halogen bonding. The role of the polarizability of the electron-pair donor
title_short Halogen bonding. The role of the polarizability of the electron-pair donor
title_full Halogen bonding. The role of the polarizability of the electron-pair donor
title_fullStr Halogen bonding. The role of the polarizability of the electron-pair donor
title_full_unstemmed Halogen bonding. The role of the polarizability of the electron-pair donor
title_sort halogen bonding. the role of the polarizability of the electron-pair donor
publisher Royal Society of Chemistry
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27914
work_keys_str_mv AT duartedariojorgeroberto halogenbondingtheroleofthepolarizabilityoftheelectronpairdonor
AT sosagladislaura halogenbondingtheroleofthepolarizabilityoftheelectronpairdonor
AT peruchenanelidamaria halogenbondingtheroleofthepolarizabilityoftheelectronpairdonor
AT alkortaibon halogenbondingtheroleofthepolarizabilityoftheelectronpairdonor
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