Theoretical study on amines structures

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 isopropylami...

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Detalles Bibliográficos
Autor principal: Caglieri, Silvana
Formato: Artículo publisherVersion
Lenguaje:Inglés
Publicado: 2024
Materias:
Acetylation of amines
DFFT
B3LYP method
Acceso en línea:http://hdl.handle.net/20.500.12272/11154
Aporte de:
RIA - Repositorio Institucional Abierto (UTN) de Universidad Tecnológica Nacional
id I68-R174-20.500.12272-11154
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spelling I68-R174-20.500.12272-111542024-07-23T20:44:01Z Theoretical study on amines structures Caglieri, Silvana Acetylation of amines DFFT B3LYP method 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 2024-07-23T20:44:01Z 2024-07-23T20:44:01Z 2014 info:eu-repo/semantics/article publisherVersion 10th Congress of the World Association of Theoretical and Computational Chemists.2014 http://hdl.handle.net/20.500.12272/11154 - eng openAccess 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/ pdf
institution Universidad Tecnológica Nacional
institution_str I-68
repository_str R-174
collection RIA - Repositorio Institucional Abierto (UTN)
language Inglés
topic Acetylation of amines
DFFT
B3LYP method
spellingShingle Acetylation of amines
DFFT
B3LYP method
Caglieri, Silvana
Theoretical study on amines structures
topic_facet Acetylation of amines
DFFT
B3LYP method
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.
format Artículo
publisherVersion
author Caglieri, Silvana
author_facet Caglieri, Silvana
author_sort Caglieri, Silvana
title Theoretical study on amines structures
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
publishDate 2024
url http://hdl.handle.net/20.500.12272/11154
work_keys_str_mv AT caglierisilvana theoreticalstudyonaminesstructures
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