A theoretical study of the strong interactions between carbón dioxide and OH+ and NH2+ products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respect...

• Autores: Duarte, Darío Jorge Roberto; Miranda, Margarida S.; Estéves da Silva, Joaquim C. G.; Liebman, Joel F.
• Año de publicación: 2016
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: Structural Chemistry, 2016, vol. 27, no. 3, p. 1-11.
• Materia: Hole lump interaction; Degree of covalency; Laplacian
• 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 work, we investigate the nature of the O– O and O–N interactions in protonated 1,2-dioxirane-3-one derivatives and protonated 1,2-oxaziridine-3-one derivatives, respectively. The quantum theory of atoms in molecules and the natural bond orbital (NBO) method in conjunction with the localized molecular orbital energy decomposition analysis (LMOEDA) have been used. LMOEDA and NBO analyses reveal that the O–O and O–N interactions exhibit characteristics of dative covalent bonds. In addition, the L(r) = -r2q(r) function reveals that the O–O and O–N interactions can be categorized as strong hole-lump interactions.