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
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Institución
Universidad Nacional del Nordeste
OAI Identificador
oai:repositorio.unne.edu.ar:123456789/27989

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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
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