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, respectively
Fecha
2016Autor
Duarte, Darío J. R.
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
Metadatos
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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.
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