Theoretical study of alkaline of aniline

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 DF...

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Autores principales: Caglieri, Silvana, Macaño, Hèctor Rubèn, Zanel, Pamela
Formato: Artículo publisherVersion
Lenguaje:Inglés
Publicado: 2024
Materias:
Acetylation
Aniline
DFT
MP2
Amide
Acceso en línea:http://hdl.handle.net/20.500.12272/11175
Aporte de:
RIA - Repositorio Institucional Abierto (UTN) de Universidad Tecnológica Nacional
id I68-R174-20.500.12272-11175
record_format dspace
spelling I68-R174-20.500.12272-111752024-07-25T21:35:50Z Theoretical study of alkaline of aniline Caglieri, Silvana Macaño, Hèctor Rubèn Zanel, Pamela Acetylation Aniline DFT MP2 Amide 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 2024-07-25T21:35:50Z 2024-07-25T21:35:50Z 2015 info:eu-repo/semantics/article publisherVersion Biological and Environmental Sciences.2015 http://hdl.handle.net/20.500.12272/11175 - eng openAccess 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/ pdf
institution Universidad Tecnológica Nacional
institution_str I-68
repository_str R-174
collection RIA - Repositorio Institucional Abierto (UTN)
language Inglés
topic Acetylation
Aniline
DFT
MP2
Amide
spellingShingle Acetylation
Aniline
DFT
MP2
Amide
Caglieri, Silvana
Macaño, Hèctor Rubèn
Zanel, Pamela
Theoretical study of alkaline of aniline
topic_facet Acetylation
Aniline
DFT
MP2
Amide
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.
format Artículo
publisherVersion
author Caglieri, Silvana
Macaño, Hèctor Rubèn
Zanel, Pamela
author_facet Caglieri, Silvana
Macaño, Hèctor Rubèn
Zanel, Pamela
author_sort Caglieri, Silvana
title Theoretical study of alkaline of aniline
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
publishDate 2024
url http://hdl.handle.net/20.500.12272/11175
work_keys_str_mv AT caglierisilvana theoreticalstudyofalkalineofaniline
AT macanohectorruben theoreticalstudyofalkalineofaniline
AT zanelpamela theoreticalstudyofalkalineofaniline
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