Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory

In this paper, we investigate the nature of the carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and N–O bonds of cyclopropanone and the following cyclopropanone derivatives: aziridine-2-one (1); oxirane-2-one (2); 1,2-diaziridine-3-one (3); 1,2-dioxirane-3-one (4); 1,2- oxaziridine-3-one (5)...

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Detalles Bibliográficos
Autores principales: Duarte, Darío Jorge Roberto, Miranda, Margarida S., Estéves da Silva, Joaquim C. G., Liebman, Joel F.
Formato: Artículo
Lenguaje:Inglés
Publicado: Springer 2021
Materias:
Cyclopropanone
Cyclopropanone derivatives
Electronic charge density
Laplacian
QTAIM analysis
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27911
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27911
record_format dspace
spelling I48-R184-123456789-279112025-03-06T10:56:49Z Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory Duarte, Darío Jorge Roberto Miranda, Margarida S. Estéves da Silva, Joaquim C. G. Liebman, Joel F. Cyclopropanone Cyclopropanone derivatives Electronic charge density Laplacian QTAIM analysis In this paper, we investigate the nature of the carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and N–O bonds of cyclopropanone and the following cyclopropanone derivatives: aziridine-2-one (1); oxirane-2-one (2); 1,2-diaziridine-3-one (3); 1,2-dioxirane-3-one (4); 1,2- oxaziridine-3-one (5); cyclopropane-1,2-dione (6); aziridine- 2,3-dione (7); and oxirane-2,3-dione (8). The intramolecular distribution of the electronic charge density and the L(r) = - r2q(r) function have been investigated within the framework of the quantum theory of atoms in molecule theory. This methodology allowed us to characterize the bonds of cyclopropanone and the cyclopropanone derivatives studied here. 2021-05-11T17:32:42Z 2021-05-11T17:32:42Z 2015 Artículo Duarte, Darío Jorge Roberto, et al., 2015. Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory. Structural Chemistry. Nueva York: Springer, vol. 26, no. 3, p. 1-10. ISSN 1572-9001. 1040-0400 http://repositorio.unne.edu.ar/handle/123456789/27911 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Springer Structural Chemistry, 2015, vol. 26, no. 3, 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 Cyclopropanone
Cyclopropanone derivatives
Electronic charge density
Laplacian
QTAIM analysis
spellingShingle Cyclopropanone
Cyclopropanone derivatives
Electronic charge density
Laplacian
QTAIM analysis
Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
topic_facet Cyclopropanone
Cyclopropanone derivatives
Electronic charge density
Laplacian
QTAIM analysis
description In this paper, we investigate the nature of the carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and N–O bonds of cyclopropanone and the following cyclopropanone derivatives: aziridine-2-one (1); oxirane-2-one (2); 1,2-diaziridine-3-one (3); 1,2-dioxirane-3-one (4); 1,2- oxaziridine-3-one (5); cyclopropane-1,2-dione (6); aziridine- 2,3-dione (7); and oxirane-2,3-dione (8). The intramolecular distribution of the electronic charge density and the L(r) = - r2q(r) function have been investigated within the framework of the quantum theory of atoms in molecule theory. This methodology allowed us to characterize the bonds of cyclopropanone and the cyclopropanone derivatives studied here.
format Artículo
author Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_facet Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_sort Duarte, Darío Jorge Roberto
title Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
title_short Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
title_full Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
title_fullStr Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
title_full_unstemmed Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
title_sort theoretical characterization of the chemical bonds of some three-membered ring compounds through qtaim theory
publisher Springer
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27911
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AT estevesdasilvajoaquimcg theoreticalcharacterizationofthechemicalbondsofsomethreememberedringcompoundsthroughqtaimtheory
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