Theoretical study of acid acetylation of dimethylamine

Autores
Caglieri, Silvana; Pagnan, Mariángeles; Zanel, Pamela
Año de publicación
2014
Idioma
inglés
Tipo de recurso
informe técnico
Estado
versión aceptada
Descripción
A theoretical study of acid acetylation of dimethylamine 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 by the method at the DFT with B3LYP level of theory and was adopted the 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Pagnan, Mariángeles. 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.
Materia
Acetylation
Geometry optimization
DFT
B3LYP
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2024-06-14T15:36:08Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/10970
Acceder
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network_name_str Repositorio Institucional Abierto (UTN)
spelling Theoretical study of acid acetylation of dimethylamineCaglieri, SilvanaPagnan, MariángelesZanel, PamelaAcetylationGeometry optimizationDFTB3LYPA theoretical study of acid acetylation of dimethylamine 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 by the method at the DFT with B3LYP level of theory and was adopted the 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.Fil: Pagnan, Mariángeles. 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.2024-06-14T15:36:08Z2024-06-14T15:36:08Z2014info:eu-repo/semantics/reportinfo:eu-repo/semantics/acceptedVersionhttp://purl.org/coar/resource_type/c_18ghinfo:ar-repo/semantics/informeTecnicopdfapplication/pdfhttp://hdl.handle.net/20.500.12272/10970-enginfo:eu-repo/semantics/openAccess2024-06-14T15:36:08Zhttp://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 InternacionalCaglieri Silvana, Pagnan Mariángeles, Zanel Pamelacreativecommons.org/licenses/by-nc-sa/4.0/reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:46:51Zoai:ria.utn.edu.ar:20.500.12272/10970instacron: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 12:46:52.391Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Theoretical study of acid acetylation of dimethylamine
title Theoretical study of acid acetylation of dimethylamine
spellingShingle Theoretical study of acid acetylation of dimethylamine
Caglieri, Silvana
Acetylation
Geometry optimization
DFT
B3LYP
title_short Theoretical study of acid acetylation of dimethylamine
title_full Theoretical study of acid acetylation of dimethylamine
title_fullStr Theoretical study of acid acetylation of dimethylamine
title_full_unstemmed Theoretical study of acid acetylation of dimethylamine
title_sort Theoretical study of acid acetylation of dimethylamine
dc.creator.none.fl_str_mv Caglieri, Silvana
Pagnan, Mariángeles
Zanel, Pamela
author Caglieri, Silvana
author_facet Caglieri, Silvana
Pagnan, Mariángeles
Zanel, Pamela
author_role author
author2 Pagnan, Mariángeles
Zanel, Pamela
author2_role author
author
dc.subject.none.fl_str_mv Acetylation
Geometry optimization
DFT
B3LYP
topic Acetylation
Geometry optimization
DFT
B3LYP
dc.description.none.fl_txt_mv A theoretical study of acid acetylation of dimethylamine 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 by the method at the DFT with B3LYP level of theory and was adopted the 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Fil: Pagnan, Mariángeles. 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.
description A theoretical study of acid acetylation of dimethylamine 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 by the method at the DFT with B3LYP level of theory and was adopted the 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.
publishDate 2014
dc.date.none.fl_str_mv 2014
2024-06-14T15:36:08Z
2024-06-14T15:36:08Z
dc.type.none.fl_str_mv info:eu-repo/semantics/report
info:eu-repo/semantics/acceptedVersion
http://purl.org/coar/resource_type/c_18gh
info:ar-repo/semantics/informeTecnico
format report
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/20.500.12272/10970
-
url http://hdl.handle.net/20.500.12272/10970
identifier_str_mv -
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2024-06-14T15:36:08Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri Silvana, Pagnan Mariángeles, Zanel Pamela
creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv 2024-06-14T15:36:08Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri Silvana, Pagnan Mariángeles, Zanel Pamela
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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