Is σ-hole an electronic exchange channel in YX⋯CO interactions?

A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is mor...

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Detalles Bibliográficos
Autores principales: Duarte, Darío Jorge Roberto, Buralli, Gabriel Jesús, Peruchena, Nélida María
Formato: Artículo
Lenguaje:Inglés
Publicado: Elsevier Science 2021
Materias:
Energy decomposition analysis
Lewis acid base interactions
Halogen bond
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27922
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27922
record_format dspace
spelling I48-R184-123456789-279222025-03-06T11:11:01Z Is σ-hole an electronic exchange channel in YX⋯CO interactions? Duarte, Darío Jorge Roberto Buralli, Gabriel Jesús Peruchena, Nélida María Energy decomposition analysis Lewis acid base interactions Halogen bond A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions. 2021-05-12T18:44:34Z 2021-05-12T18:44:34Z 2018 Artículo Duarte, Darío Jorge Roberto, Buralli, Gabriel Jesús y Peruchena, Nélida María, 2018. Is σ-hole an electronic exchange channel in YX⋯CO interactions. Chemical Physics Letters. Amsterdam: Elsevier Science, vol. 710, p. 113-117. ISSN 0009-2614. 0009-2614 http://repositorio.unne.edu.ar/handle/123456789/27922 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Elsevier Science Chemical Physics Letters, 2018, vol. 710, p. 113-117.
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 Energy decomposition analysis
Lewis acid base interactions
Halogen bond
spellingShingle Energy decomposition analysis
Lewis acid base interactions
Halogen bond
Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nélida María
Is σ-hole an electronic exchange channel in YX⋯CO interactions?
topic_facet Energy decomposition analysis
Lewis acid base interactions
Halogen bond
description A theoretical study of linear YX⋯CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the σ-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X⋯C interatomic interaction line gives a measure of the covalence of these interactions.
format Artículo
author Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nélida María
author_facet Duarte, Darío Jorge Roberto
Buralli, Gabriel Jesús
Peruchena, Nélida María
author_sort Duarte, Darío Jorge Roberto
title Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_short Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_full Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_fullStr Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_full_unstemmed Is σ-hole an electronic exchange channel in YX⋯CO interactions?
title_sort is σ-hole an electronic exchange channel in yx⋯co interactions?
publisher Elsevier Science
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27922
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AT peruchenanelidamaria issholeanelectronicexchangechannelinyxcointeractions
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