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

• Autores: Duarte, Darío Jorge Roberto; Miranda, Margarida S.; Estéves da Silva, Joaquim C. G.; Liebman, Joel F.
• Año de publicación: 2015
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: Structural Chemistry, 2015, vol. 26, no. 3, p. 1-10.
• Materia: Cyclopropanone; Cyclopropanone derivatives; Electronic charge density; Laplacian; QTAIM analysis
• Institución: Universidad Nacional del Nordeste

Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Miranda, Margarida S. Universidade do Porto. Faculdade de Ciências; Brazil.
Fil: Estéves da Silva, Joaquim C. G. Universidade do Porto. Faculdade de Ciências; Brasil.
Fil: Liebman, Joel F. University of Maryland. Department of Chemistry and Biochemistry; Estados Unidos.
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.