Theoretical study of alkaline of aniline

Autores
Caglieri, Silvana; Macaño, Hèctor Rubèn; Zanel, Pamela
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A theoretical study of alkaline acetylation of aniline from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed and the energies were calculated by the method DFT with B3LYP level of theory and using the method MP2. The 6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Macaño, Hèctor Rubèn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Peer Reviewed
Materia
Acetylation
Aniline
DFT
MP2
Amide
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2024-07-25T21:35:50Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/11175
Acceder
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network_acronym_str RIAUTN
repository_id_str a
network_name_str Repositorio Institucional Abierto (UTN)
spelling Theoretical study of alkaline of anilineCaglieri, SilvanaMacaño, Hèctor RubènZanel, PamelaAcetylationAnilineDFTMP2AmideA theoretical study of alkaline acetylation of aniline from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed and the energies were calculated by the method DFT with B3LYP level of theory and using the method MP2. The 6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol.Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.Fil: Macaño, Hèctor Rubèn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.Peer Reviewed2024-07-25T21:35:50Z2024-07-25T21:35:50Z2015info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdfBiological and Environmental Sciences.2015http://hdl.handle.net/20.500.12272/11175-enginfo:eu-repo/semantics/openAccess2024-07-25T21:35:50Zhttp://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 InternacionalCaglieri , Silvana; Macaño, Hèctor Rubèn; Zanel, Pamelahttps://creativecommons.org/licenses/by-nc-sa/4.0/reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:45:55Zoai:ria.utn.edu.ar:20.500.12272/11175instacron:UTNInstitucionalhttp://ria.utn.edu.ar/Universidad públicaNo correspondehttp://ria.utn.edu.ar/oaigestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:a2026-09-24 12:45:55.342Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Theoretical study of alkaline of aniline
title Theoretical study of alkaline of aniline
spellingShingle Theoretical study of alkaline of aniline
Caglieri, Silvana
Acetylation
Aniline
DFT
MP2
Amide
title_short Theoretical study of alkaline of aniline
title_full Theoretical study of alkaline of aniline
title_fullStr Theoretical study of alkaline of aniline
title_full_unstemmed Theoretical study of alkaline of aniline
title_sort Theoretical study of alkaline of aniline
dc.creator.none.fl_str_mv Caglieri, Silvana
Macaño, Hèctor Rubèn
Zanel, Pamela
author Caglieri, Silvana
author_facet Caglieri, Silvana
Macaño, Hèctor Rubèn
Zanel, Pamela
author_role author
author2 Macaño, Hèctor Rubèn
Zanel, Pamela
author2_role author
author
dc.subject.none.fl_str_mv Acetylation
Aniline
DFT
MP2
Amide
topic Acetylation
Aniline
DFT
MP2
Amide
dc.description.none.fl_txt_mv A theoretical study of alkaline acetylation of aniline from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed and the energies were calculated by the method DFT with B3LYP level of theory and using the method MP2. The 6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Macaño, Hèctor Rubèn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Peer Reviewed
description A theoretical study of alkaline acetylation of aniline from the analysis of intermediate of the reaction was carried out. Geometries of all species involved in the reaction were made and identified. All of the geometry optimizations were performed and the energies were calculated by the method DFT with B3LYP level of theory and using the method MP2. The 6-31+G* basis set was adopted. The energy of activation for the reaction was 17.57 kcal/mol.
publishDate 2015
dc.date.none.fl_str_mv 2015
2024-07-25T21:35:50Z
2024-07-25T21:35:50Z
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 Biological and Environmental Sciences.2015
http://hdl.handle.net/20.500.12272/11175
-
identifier_str_mv Biological and Environmental Sciences.2015
-
url http://hdl.handle.net/20.500.12272/11175
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2024-07-25T21:35:50Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri , Silvana; Macaño, Hèctor Rubèn; Zanel, Pamela
https://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv 2024-07-25T21:35:50Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri , Silvana; Macaño, Hèctor Rubèn; Zanel, Pamela
https://creativecommons.org/licenses/by-nc-sa/4.0/
dc.format.none.fl_str_mv pdf
application/pdf
dc.source.none.fl_str_mv reponame:Repositorio Institucional Abierto (UTN)
instname:Universidad Tecnológica Nacional
reponame_str Repositorio Institucional Abierto (UTN)
collection Repositorio Institucional Abierto (UTN)
instname_str Universidad Tecnológica Nacional
repository.name.fl_str_mv Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional
repository.mail.fl_str_mv gestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.ar
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score 13.24418

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