Lewis acid-base behavior of hypervalent halogen fluorides in gas phase

Theoretical studies on Lewis acid-base behavior of hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I) have been instrumental in guiding this work. We have also examined whether the hole-lump concept explains the formation of the F5X∙∙∙CO complexes. Calculations of proton affinities (PA)...

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Autores principales: Buralli, Gabriel Jesús, Duarte, Darío Jorge Roberto, Sosa, Gladis Laura, Peruchena, Nélida María
Formato: Artículo
Lenguaje:Inglés
Publicado: Springer 2021
Materias:
Hole lump concept
Laplacian
QTAIM
Halogen bond
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27921
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27921
record_format dspace
spelling I48-R184-123456789-279212025-03-06T11:01:26Z Lewis acid-base behavior of hypervalent halogen fluorides in gas phase Buralli, Gabriel Jesús Duarte, Darío Jorge Roberto Sosa, Gladis Laura Peruchena, Nélida María Hole lump concept Laplacian QTAIM Halogen bond Theoretical studies on Lewis acid-base behavior of hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I) have been instrumental in guiding this work. We have also examined whether the hole-lump concept explains the formation of the F5X∙∙∙CO complexes. Calculations of proton affinities (PA) and gas-phase basicity (GB) on hypervalent halogen fluorides show that F3X and F5X molecules can act as Lewis bases in gas phase. Moreover, theoretical calculations indicate that F3X and F5X molecules can act as Lewis acids forming stable complexes with a Lewis base as CO. The quantum theory of atoms in molecules (QTAIM) shows that the electrostatic interaction between the lone pair of the Lewis base (CO) and nucleus of the hypervalent halogen atom (X) plays a key role in stabilizing and determining the optimal geometry of the F5X∙∙∙CO complexes, as in conventional XBs. The localized molecular orbital energy decomposition analysis (LMOEDA) reveals that electrostatic component plays an important role in the stability of the FnX···CO complexes. 2021-05-12T18:29:29Z 2021-05-12T18:29:29Z 2017 Artículo Buralli, Gabriel Jesús, 2017. Lewis acid-base behavior of hypervalent halogen fluorides in gas phase. Structural Chemistry. Berlín: Springer, vol. 24, no. 4, p. 1-10. ISSN 1040-0400. 1040-0400 http://repositorio.unne.edu.ar/handle/123456789/27921 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Springer Structural Chemistry, 2017, vol. 24, no. 4, p. 1-10.
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 Hole lump concept
Laplacian
QTAIM
Halogen bond
spellingShingle Hole lump concept
Laplacian
QTAIM
Halogen bond
Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
topic_facet Hole lump concept
Laplacian
QTAIM
Halogen bond
description Theoretical studies on Lewis acid-base behavior of hypervalent halogen fluorides, F3X and F5X (X = Cl, Br, I) have been instrumental in guiding this work. We have also examined whether the hole-lump concept explains the formation of the F5X∙∙∙CO complexes. Calculations of proton affinities (PA) and gas-phase basicity (GB) on hypervalent halogen fluorides show that F3X and F5X molecules can act as Lewis bases in gas phase. Moreover, theoretical calculations indicate that F3X and F5X molecules can act as Lewis acids forming stable complexes with a Lewis base as CO. The quantum theory of atoms in molecules (QTAIM) shows that the electrostatic interaction between the lone pair of the Lewis base (CO) and nucleus of the hypervalent halogen atom (X) plays a key role in stabilizing and determining the optimal geometry of the F5X∙∙∙CO complexes, as in conventional XBs. The localized molecular orbital energy decomposition analysis (LMOEDA) reveals that electrostatic component plays an important role in the stability of the FnX···CO complexes.
format Artículo
author Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
author_facet Buralli, Gabriel Jesús
Duarte, Darío Jorge Roberto
Sosa, Gladis Laura
Peruchena, Nélida María
author_sort Buralli, Gabriel Jesús
title Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
title_short Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
title_full Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
title_fullStr Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
title_full_unstemmed Lewis acid-base behavior of hypervalent halogen fluorides in gas phase
title_sort lewis acid-base behavior of hypervalent halogen fluorides in gas phase
publisher Springer
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27921
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AT duartedariojorgeroberto lewisacidbasebehaviorofhypervalenthalogenfluoridesingasphase
AT sosagladislaura lewisacidbasebehaviorofhypervalenthalogenfluoridesingasphase
AT peruchenanelidamaria lewisacidbasebehaviorofhypervalenthalogenfluoridesingasphase
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