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
Descripción
Sumario: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.

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