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

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 ) = −∇ 2 ρ ( r ) function reveals that the O–O and O–N interactions can be categorized as strong hole–lump interactions.