Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
Fecha
2015Autor
Duarte, Darío J. R.
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
Metadatos
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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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