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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Autores principales: Duarte, Darío J. R., Buralli, Gabriel J., 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
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 J. R.
Buralli, Gabriel J.
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 J. R.
Buralli, Gabriel J.
Peruchena, Nélida María
author_facet Duarte, Darío J. R.
Buralli, Gabriel J.
Peruchena, Nélida María
author_sort Duarte, Darío J. R.
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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