Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids

In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic structure. These calculations have been carried out in order to determine the en...

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Autores principales: Duarte, Darío Jorge Roberto, Miranda, Margarida S., Gómez Esteves da Silva, Joaquim Carlos
Formato: Artículo
Lenguaje:Inglés
Publicado: Springer 2021
Materias:
Vinyl nitrene
Lewis acid
Charge density
Qtaim
Laplacian
Vscc
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27989
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27989
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spelling I48-R184-123456789-279892025-03-06T10:57:50Z Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids Duarte, Darío Jorge Roberto Miranda, Margarida S. Gómez Esteves da Silva, Joaquim Carlos Vinyl nitrene Lewis acid Charge density Qtaim Laplacian Vscc In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic structure. These calculations have been carried out in order to determine the energetic stability of the N···Y (with Y = Li, Be, B, Cl, H) interactions and also to understand their chemical nature. Quantum chemical calculations predict that the molecular complexes 3CH2CHN···Y–A are always more stable than the separated 3CH2CHN and Y–A species. The interaction energies range from −0.98 kcal mol−1 (in CH2=CHN···ClH) to −39.03 kcal mol−1 (in CH2=CHN···BH3) at the CCSD(T)/6-311++G(2d,2p) level of theory. Accordingly, some of these complexes may serve to experimentally detect and characterize the elusive triplet vinyl nitrene species. Moreover, AIM theory, in particular the L(r) = −¼∇2 ρ(r) function, reveals that the N···Y interactions established between the electron lone pair of the nitrogen atom and the charge density depletion region of the Y atom are mainly of electrostatic character. 2021-05-28T13:34:52Z 2021-05-28T13:34:52Z 2015 Artículo Duarte, Darío Jorge Roberto, Miranda, Margarida S. y Gómez Esteves da Silva, Joaquim Carlos, 2015. Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids. Structural Chemistry. New York: Springer, vol. 26, no. 2, p. 565-571. ISSN 1040-0400. 1040-0400 http://repositorio.unne.edu.ar/handle/123456789/27989 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Springer Structural Chemistry, 2015, vol. 26, no. 2, p. 565-571.
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 Vinyl nitrene
Lewis acid
Charge density
Qtaim
Laplacian
Vscc
spellingShingle Vinyl nitrene
Lewis acid
Charge density
Qtaim
Laplacian
Vscc
Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Gómez Esteves da Silva, Joaquim Carlos
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
topic_facet Vinyl nitrene
Lewis acid
Charge density
Qtaim
Laplacian
Vscc
description In the current work, the complexes formed between triplet vinyl nitrene (3CH2CHN) and some Lewis acids YA (LiH, LiF, BeH2, BeF2, BH3, BF3, ClH, ClF, HCl, HF) have been investigated through calculations of the electronic structure. These calculations have been carried out in order to determine the energetic stability of the N···Y (with Y = Li, Be, B, Cl, H) interactions and also to understand their chemical nature. Quantum chemical calculations predict that the molecular complexes 3CH2CHN···Y–A are always more stable than the separated 3CH2CHN and Y–A species. The interaction energies range from −0.98 kcal mol−1 (in CH2=CHN···ClH) to −39.03 kcal mol−1 (in CH2=CHN···BH3) at the CCSD(T)/6-311++G(2d,2p) level of theory. Accordingly, some of these complexes may serve to experimentally detect and characterize the elusive triplet vinyl nitrene species. Moreover, AIM theory, in particular the L(r) = −¼∇2 ρ(r) function, reveals that the N···Y interactions established between the electron lone pair of the nitrogen atom and the charge density depletion region of the Y atom are mainly of electrostatic character.
format Artículo
author Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Gómez Esteves da Silva, Joaquim Carlos
author_facet Duarte, Darío Jorge Roberto
Miranda, Margarida S.
Gómez Esteves da Silva, Joaquim Carlos
author_sort Duarte, Darío Jorge Roberto
title Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
title_short Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
title_full Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
title_fullStr Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
title_full_unstemmed Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
title_sort theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
publisher Springer
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27989
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AT gomezestevesdasilvajoaquimcarlos theoreticalcharacterizationofmolecularcomplexesformedbetweentripletvinylnitreneandlewisacids
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