INVESTIGADORES
DUARTE dario jorge roberto
artículos
Título:
A theoretical study of the strong interactions between carbon dioxide and OH+ and NH2+ products resulting from protonation of 1,2-dioxirane-3-one and 1,2-oxaziridine-3-one, respectively
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: 2016
ISSN:
1040-0400
Resumen:
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 revealsthat the O?O and O?N interactions can be categorized as strong hole?lump interactions.
