INVESTIGADORES
DUARTE dario jorge roberto
artículos
Título:
Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
Autor/es:
DARÍO J. R. DUARTE; MARGARIDA S. MIRANDA; JOAQUIM C. G. ESTEVES DA SILVA; JOEL F. LIEBMAN
Revista:
STRUCTURAL CHEMISTRY
Editorial:
SPRINGER/PLENUM PUBLISHERS
Referencias:
Lugar: New York; Año: 2015
ISSN:
1040-0400
Resumen:
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.
