Theoretical study of alkaline acetylation of aniline

Autores
Caglieri, Silvia; Macaño, Héctor; Zanel, Pamela
Año de publicación
2010
Idioma
inglés
Tipo de recurso
informe técnico
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, Silvia. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Materia
acetylation
aniline
DFT
MP2
amide
Nivel de accesibilidad
acceso abierto
Condiciones de uso
Attribution-NonCommercial-NoDerivatives 4.0 International
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/12324
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 acetylation of anilineCaglieri, SilviaMacaño, HéctorZanel, 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, Silvia. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.2025-03-07T19:45:02Z2010info:eu-repo/semantics/reportinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_18ghinfo:ar-repo/semantics/informeTecnicopdfapplication/pdfhttp://hdl.handle.net/20.500.12272/12324enginfo:eu-repo/semantics/openAccessAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Héctor MacañoCC BY-NC-ND (Autoría-No comercial-No derivadas)reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:45:57Zoai:ria.utn.edu.ar:20.500.12272/12324instacron: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 12:45:58.587Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Theoretical study of alkaline acetylation of aniline
title Theoretical study of alkaline acetylation of aniline
spellingShingle Theoretical study of alkaline acetylation of aniline
Caglieri, Silvia
acetylation
aniline
DFT
MP2
amide
title_short Theoretical study of alkaline acetylation of aniline
title_full Theoretical study of alkaline acetylation of aniline
title_fullStr Theoretical study of alkaline acetylation of aniline
title_full_unstemmed Theoretical study of alkaline acetylation of aniline
title_sort Theoretical study of alkaline acetylation of aniline
dc.creator.none.fl_str_mv Caglieri, Silvia
Macaño, Héctor
Zanel, Pamela
author Caglieri, Silvia
author_facet Caglieri, Silvia
Macaño, Héctor
Zanel, Pamela
author_role author
author2 Macaño, Héctor
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, Silvia. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Fil: Macaño, Héctor. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Fil: Zanel, Pamela. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
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 2010
dc.date.none.fl_str_mv 2010
2025-03-07T19:45:02Z
dc.type.none.fl_str_mv info:eu-repo/semantics/report
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_18gh
info:ar-repo/semantics/informeTecnico
format report
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12272/12324
url http://hdl.handle.net/20.500.12272/12324
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
Héctor Macaño
CC BY-NC-ND (Autoría-No comercial-No derivadas)
eu_rights_str_mv openAccess
rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
Héctor Macaño
CC BY-NC-ND (Autoría-No comercial-No derivadas)
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
_version_ 1877230913427865600
score 13.24418

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