Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study

Autores
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Marturet, Alejandro Daniel
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Marturet, Alejandro Daniel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
In this report we deeply explore the electron rearrangements for a chemical reaction case study of the SN2 type OH- + CH3-CN ↔ HO-CH3 + CN-, within the topological formalism of QTAIM model in its local and the non-local or integrated form implementations. This is part of our main interest of a subtle description of the electron distribution at both, equilibrium and non-equilibrium conformations for the state function at correlated level of approximation. The emphasis is mainly placed on the determination of complex patterns of interaction of two or four electrons in three centers (2e-3c, 4e-3c). These results confirm them as a measure of electron excess or electron deficiency effects and revels their crucial importance in the charge transference process and its relationship with these complex patterns. All electronic magnitudes were followed along the configurations from reactants to products passing through the corresponding transition state TS. The results obtained throughout this case study reveals the high performance of the topological formalism of Bader type in the subtle description of electron rearrangements in a chemical transformation.
Fuente
Journal of Molecular Graphics and Modelling, 2022, vol. 112, p. 1-5.
Materia
QTAIM
Reordenamiento electrónico
Reacción SN2
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:123456789/61748
Acceder
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oai_identifier_str oai:repositorio.unne.edu.ar:123456789/61748
network_acronym_str RIUNNE
repository_id_str 4871
network_name_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
spelling Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case studyLobayan, Rosana MariaBochicchio, Roberto CarlosMarturet, Alejandro DanielQTAIMReordenamiento electrónicoReacción SN2Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.Fil: Marturet, Alejandro Daniel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.In this report we deeply explore the electron rearrangements for a chemical reaction case study of the SN2 type OH- + CH3-CN ↔ HO-CH3 + CN-, within the topological formalism of QTAIM model in its local and the non-local or integrated form implementations. This is part of our main interest of a subtle description of the electron distribution at both, equilibrium and non-equilibrium conformations for the state function at correlated level of approximation. The emphasis is mainly placed on the determination of complex patterns of interaction of two or four electrons in three centers (2e-3c, 4e-3c). These results confirm them as a measure of electron excess or electron deficiency effects and revels their crucial importance in the charge transference process and its relationship with these complex patterns. All electronic magnitudes were followed along the configurations from reactants to products passing through the corresponding transition state TS. The results obtained throughout this case study reveals the high performance of the topological formalism of Bader type in the subtle description of electron rearrangements in a chemical transformation.Elsevier2022info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfp. 1-5application/pdfLobayan, Rosana Maria, Bochicchio, Roberto Carlos y Marturet, Alejandro Daniel, 2022. Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 112, p. 1-5. E-ISSN 1873-4243. DOI 10.1016/j.jmgm.2021.108121.1093-3263https://repositorio.unne.edu.ar/handle/123456789/61748Journal of Molecular Graphics and Modelling, 2022, vol. 112, p. 1-5.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteeng10.1016/j.jmgm.2021.108121info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2026-09-24T12:43:18Zoai:repositorio.unne.edu.ar:123456789/61748instacron: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:48712026-09-24 12:43:19.806Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
title Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
spellingShingle Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
Lobayan, Rosana Maria
QTAIM
Reordenamiento electrónico
Reacción SN2
title_short Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
title_full Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
title_fullStr Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
title_full_unstemmed Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
title_sort Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions : SN2 type reactions, a case study
dc.creator.none.fl_str_mv Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Marturet, Alejandro Daniel
author Lobayan, Rosana Maria
author_facet Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Marturet, Alejandro Daniel
author_role author
author2 Bochicchio, Roberto Carlos
Marturet, Alejandro Daniel
author2_role author
author
dc.subject.none.fl_str_mv QTAIM
Reordenamiento electrónico
Reacción SN2
topic QTAIM
Reordenamiento electrónico
Reacción SN2
dc.description.none.fl_txt_mv Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
Fil: Bochicchio, Roberto Carlos. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil: Marturet, Alejandro Daniel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
In this report we deeply explore the electron rearrangements for a chemical reaction case study of the SN2 type OH- + CH3-CN ↔ HO-CH3 + CN-, within the topological formalism of QTAIM model in its local and the non-local or integrated form implementations. This is part of our main interest of a subtle description of the electron distribution at both, equilibrium and non-equilibrium conformations for the state function at correlated level of approximation. The emphasis is mainly placed on the determination of complex patterns of interaction of two or four electrons in three centers (2e-3c, 4e-3c). These results confirm them as a measure of electron excess or electron deficiency effects and revels their crucial importance in the charge transference process and its relationship with these complex patterns. All electronic magnitudes were followed along the configurations from reactants to products passing through the corresponding transition state TS. The results obtained throughout this case study reveals the high performance of the topological formalism of Bader type in the subtle description of electron rearrangements in a chemical transformation.
description Fil: Lobayan, Rosana Maria. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2022
dc.date.none.fl_str_mv 2022
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 Lobayan, Rosana Maria, Bochicchio, Roberto Carlos y Marturet, Alejandro Daniel, 2022. Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 112, p. 1-5. E-ISSN 1873-4243. DOI 10.1016/j.jmgm.2021.108121.
1093-3263
https://repositorio.unne.edu.ar/handle/123456789/61748
identifier_str_mv Lobayan, Rosana Maria, Bochicchio, Roberto Carlos y Marturet, Alejandro Daniel, 2022. Topological description of complex patterns of bonding, charge transference and structural changes in chemical reactions: SN2 type reactions, a case study. Journal of Molecular Graphics and Modelling. New York: Elsevier, vol. 112, p. 1-5. E-ISSN 1873-4243. DOI 10.1016/j.jmgm.2021.108121.
1093-3263
url https://repositorio.unne.edu.ar/handle/123456789/61748
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1016/j.jmgm.2021.108121
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
p. 1-5
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv Journal of Molecular Graphics and Modelling, 2022, vol. 112, p. 1-5.
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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score 13.265058

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