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

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 local...

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Autores principales: Duarte, Darío Jorge Roberto, Miranda, Margarida S., Estéves da Silva, Joaquim C. G., Liebman, Joel F.
Formato: Artículo
Lenguaje:Inglés
Publicado: Springer 2021
Materias:
Hole lump interaction
Degree of covalency
Laplacian
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27920
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27920
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spelling I48-R184-123456789-279202025-03-06T11:08:24Z 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 Duarte, Darío Jorge Roberto Miranda, Margarida S. Estéves da Silva, Joaquim C. G. Liebman, Joel F. Hole lump interaction Degree of covalency Laplacian 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. 2021-05-12T17:57:20Z 2021-05-12T17:57:20Z 2016 Artículo Duarte, Darío Jorge Roberto, et al., 2016. 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. Structural Chemistry. Nueva York: Springer, vol. 27, no. 3, p. 1-11. ISSN 1572-9001. 1040-0400 http://repositorio.unne.edu.ar/handle/123456789/27920 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Springer Structural Chemistry, 2016, vol. 27, no. 3, p. 1-11.
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
topic Hole lump interaction
Degree of covalency
Laplacian
spellingShingle Hole lump interaction
Degree of covalency
Laplacian
Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
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
topic_facet Hole lump interaction
Degree of covalency
Laplacian
description 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.
format Artículo
author Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_facet Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_sort Duarte, Darío Jorge Roberto
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publisher Springer
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27920
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