Electronegativity under Confinement

The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, an...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Andrés Robles-Navarro, Carlos Cárdenas, Patricio Fuentealba
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	electronegativity confined atoms Hartree–Fock Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/4e32506f23bc45509e29e3c047f4eb36
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:4e32506f23bc45509e29e3c047f4eb36
record_format	dspace
spelling	oai:doaj.org-article:4e32506f23bc45509e29e3c047f4eb362021-11-25T18:28:28ZElectronegativity under Confinement10.3390/molecules262269241420-3049https://doaj.org/article/4e32506f23bc45509e29e3c047f4eb362021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6924https://doaj.org/toc/1420-3049The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, and, thus, the bond patterns in molecules and solids are affected. In this work, we studied the effects of high pressure modeled by a confining potential on different definitions of electronegativity and, additionally, tested the accuracy of first-order perturbation theory in the context of density functional theory for confined atoms of the second row at the Hartree–Fock level. As expected, the electronegativity of atoms at high confinement is very different than that of their free counterparts since it depends on the electronic configuration of the atom, and, thus, its periodicity is modified at higher pressures.Andrés Robles-NavarroCarlos CárdenasPatricio FuentealbaMDPI AGarticleelectronegativityconfined atomsHartree–FockOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6924, p 6924 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	electronegativity confined atoms Hartree–Fock Organic chemistry QD241-441
spellingShingle	electronegativity confined atoms Hartree–Fock Organic chemistry QD241-441 Andrés Robles-Navarro Carlos Cárdenas Patricio Fuentealba Electronegativity under Confinement
description	The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, and, thus, the bond patterns in molecules and solids are affected. In this work, we studied the effects of high pressure modeled by a confining potential on different definitions of electronegativity and, additionally, tested the accuracy of first-order perturbation theory in the context of density functional theory for confined atoms of the second row at the Hartree–Fock level. As expected, the electronegativity of atoms at high confinement is very different than that of their free counterparts since it depends on the electronic configuration of the atom, and, thus, its periodicity is modified at higher pressures.
format	article
author	Andrés Robles-Navarro Carlos Cárdenas Patricio Fuentealba
author_facet	Andrés Robles-Navarro Carlos Cárdenas Patricio Fuentealba
author_sort	Andrés Robles-Navarro
title	Electronegativity under Confinement
title_short	Electronegativity under Confinement
title_full	Electronegativity under Confinement
title_fullStr	Electronegativity under Confinement
title_full_unstemmed	Electronegativity under Confinement
title_sort	electronegativity under confinement
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/4e32506f23bc45509e29e3c047f4eb36
work_keys_str_mv	AT andresroblesnavarro electronegativityunderconfinement AT carloscardenas electronegativityunderconfinement AT patriciofuentealba electronegativityunderconfinement
_version_	1718411072818380800

Electronegativity under Confinement

Ejemplares similares