Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids
- Autores
- Duarte, Darío Jorge Roberto; Miranda, Margarida S.; Gómez Esteves da Silva, Joaquim Carlos
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Miranda, Margarida S. Universidad de Porto. Facultad de Ciencias; Brasil.
Fil: Gómez Esteves da Silva, Joaquim Carlos. Universidad de Porto. Facultad de Ciencias; Brasil.
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. - Fuente
- Structural Chemistry, 2015, vol. 26, no. 2, p. 565-571.
- Materia
-
Vinyl nitrene
Lewis acid
Charge density
Qtaim
Laplacian
Vscc - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Universidad Nacional del Nordeste
- OAI Identificador
- oai:repositorio.unne.edu.ar:123456789/27989
Ver los metadatos del registro completo
id |
RIUNNE_61753e036f4be30716da1d7b1aa8ffd1 |
---|---|
oai_identifier_str |
oai:repositorio.unne.edu.ar:123456789/27989 |
network_acronym_str |
RIUNNE |
repository_id_str |
4871 |
network_name_str |
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) |
spelling |
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acidsDuarte, Darío Jorge RobertoMiranda, Margarida S.Gómez Esteves da Silva, Joaquim CarlosVinyl nitreneLewis acidCharge densityQtaimLaplacianVsccFil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Miranda, Margarida S. Universidad de Porto. Facultad de Ciencias; Brasil.Fil: Gómez Esteves da Silva, Joaquim Carlos. Universidad de Porto. Facultad de Ciencias; Brasil.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.Springer2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfDuarte, 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 1040-0400.1040-0400http://repositorio.unne.edu.ar/handle/123456789/27989Structural Chemistry, 2015, vol. 26, no. 2, p. 565-571.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2025-09-29T14:29:16Zoai:repositorio.unne.edu.ar:123456789/27989instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712025-09-29 14:29:17.105Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse |
dc.title.none.fl_str_mv |
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids |
title |
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids |
spellingShingle |
Theoretical characterization of molecular complexes formed between triplet vinyl nitrene and lewis acids Duarte, Darío Jorge Roberto Vinyl nitrene Lewis acid Charge density Qtaim Laplacian Vscc |
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 |
dc.creator.none.fl_str_mv |
Duarte, Darío Jorge Roberto Miranda, Margarida S. Gómez Esteves da Silva, Joaquim Carlos |
author |
Duarte, Darío Jorge Roberto |
author_facet |
Duarte, Darío Jorge Roberto Miranda, Margarida S. Gómez Esteves da Silva, Joaquim Carlos |
author_role |
author |
author2 |
Miranda, Margarida S. Gómez Esteves da Silva, Joaquim Carlos |
author2_role |
author author |
dc.subject.none.fl_str_mv |
Vinyl nitrene Lewis acid Charge density Qtaim Laplacian Vscc |
topic |
Vinyl nitrene Lewis acid Charge density Qtaim Laplacian Vscc |
dc.description.none.fl_txt_mv |
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Fil: Miranda, Margarida S. Universidad de Porto. Facultad de Ciencias; Brasil. Fil: Gómez Esteves da Silva, Joaquim Carlos. Universidad de Porto. Facultad de Ciencias; Brasil. 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. |
description |
Fil: Duarte, Darío Jorge Roberto. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015 |
dc.type.none.fl_str_mv |
info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
format |
article |
status_str |
publishedVersion |
dc.identifier.none.fl_str_mv |
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 |
identifier_str_mv |
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 |
url |
http://repositorio.unne.edu.ar/handle/123456789/27989 |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ Atribución-NoComercial-SinDerivadas 2.5 Argentina |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ Atribución-NoComercial-SinDerivadas 2.5 Argentina |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Springer |
publisher.none.fl_str_mv |
Springer |
dc.source.none.fl_str_mv |
Structural Chemistry, 2015, vol. 26, no. 2, p. 565-571. reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) instname:Universidad Nacional del Nordeste |
reponame_str |
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) |
collection |
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) |
instname_str |
Universidad Nacional del Nordeste |
repository.name.fl_str_mv |
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste |
repository.mail.fl_str_mv |
ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar |
_version_ |
1844621659745550336 |
score |
12.559606 |