Theoretical study on amines structures

Autores
Caglieri, Silvana
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient means for protecting amino groups in multistep synthetic process. Geometric parameters of reactants: methylamine, dimethylamine, ethylamine, propylamine and isopropylamine were performed in the gas phase using the DFT (Density Functional Theory)/B3LYP (Becke, 3-parameter, Lee-Yang-Parr) method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 (Austin Model 1) method. Theoretical study on amines structures was carried out [1]. The table lists the energies, lengths and angles values obtained.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Peer Reviewed
Materia
Acetylation of amines
DFFT
B3LYP method
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2024-07-23T20:44:01Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/11154
Acceder
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spelling Theoretical study on amines structuresCaglieri, SilvanaAcetylation of aminesDFFTB3LYP methodThe acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient means for protecting amino groups in multistep synthetic process. Geometric parameters of reactants: methylamine, dimethylamine, ethylamine, propylamine and isopropylamine were performed in the gas phase using the DFT (Density Functional Theory)/B3LYP (Becke, 3-parameter, Lee-Yang-Parr) method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 (Austin Model 1) method. Theoretical study on amines structures was carried out [1]. The table lists the energies, lengths and angles values obtained.Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.Peer Reviewed2024-07-23T20:44:01Z2024-07-23T20:44:01Z2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdf10th Congress of the World Association of Theoretical and Computational Chemists.2014http://hdl.handle.net/20.500.12272/11154-enginfo:eu-repo/semantics/openAccess2024-07-23T20:44:01Zhttp://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 InternacionalCaglieri , Silvanahttps://creativecommons.org/licenses/by-nc-sa/4.0/reponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:45:51Zoai:ria.utn.edu.ar:20.500.12272/11154instacron: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 12:45:52.334Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Theoretical study on amines structures
title Theoretical study on amines structures
spellingShingle Theoretical study on amines structures
Caglieri, Silvana
Acetylation of amines
DFFT
B3LYP method
title_short Theoretical study on amines structures
title_full Theoretical study on amines structures
title_fullStr Theoretical study on amines structures
title_full_unstemmed Theoretical study on amines structures
title_sort Theoretical study on amines structures
dc.creator.none.fl_str_mv Caglieri, Silvana
author Caglieri, Silvana
author_facet Caglieri, Silvana
author_role author
dc.subject.none.fl_str_mv Acetylation of amines
DFFT
B3LYP method
topic Acetylation of amines
DFFT
B3LYP method
dc.description.none.fl_txt_mv The acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient means for protecting amino groups in multistep synthetic process. Geometric parameters of reactants: methylamine, dimethylamine, ethylamine, propylamine and isopropylamine were performed in the gas phase using the DFT (Density Functional Theory)/B3LYP (Becke, 3-parameter, Lee-Yang-Parr) method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 (Austin Model 1) method. Theoretical study on amines structures was carried out [1]. The table lists the energies, lengths and angles values obtained.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.
Peer Reviewed
description The acetylation of amines is one of the most frequently used transformations in organic synthesis as it provides an efficient means for protecting amino groups in multistep synthetic process. Geometric parameters of reactants: methylamine, dimethylamine, ethylamine, propylamine and isopropylamine were performed in the gas phase using the DFT (Density Functional Theory)/B3LYP (Becke, 3-parameter, Lee-Yang-Parr) method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 (Austin Model 1) method. Theoretical study on amines structures was carried out [1]. The table lists the energies, lengths and angles values obtained.
publishDate 2014
dc.date.none.fl_str_mv 2014
2024-07-23T20:44:01Z
2024-07-23T20:44:01Z
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 10th Congress of the World Association of Theoretical and Computational Chemists.2014
http://hdl.handle.net/20.500.12272/11154
-
identifier_str_mv 10th Congress of the World Association of Theoretical and Computational Chemists.2014
-
url http://hdl.handle.net/20.500.12272/11154
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2024-07-23T20:44:01Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri , Silvana
https://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv 2024-07-23T20:44:01Z
http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Caglieri , Silvana
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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