Theoretical study of acid acetylation of methylamine
- Autores
- Caglieri, Silvana
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- informe técnico
- Estado
- versión publicada
- Descripción
- Abstract: A theoretical study of acid acetylation of methylamine 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 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol.
Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
Peer Reviewed - Fuente
- 16 International Symposium
- Materia
-
AM1
Acetylation
Methylamine - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- 2024-06-13T19:42:19Z
- Repositorio
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- Institución
- Universidad Tecnológica Nacional
- OAI Identificador
- oai:ria.utn.edu.ar:20.500.12272/10957
Ver los metadatos del registro completo
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Theoretical study of acid acetylation of methylamineCaglieri, SilvanaAM1AcetylationMethylamineAbstract: A theoretical study of acid acetylation of methylamine 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 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol.Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.Peer Reviewed2024-06-13T19:42:19Z2024-06-13T19:42:19Z2014info:eu-repo/semantics/reportinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_18ghinfo:ar-repo/semantics/informeTecnicopdfapplication/pdfhttp://hdl.handle.net/20.500.12272/10957-16 International Symposiumreponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacionalenginfo:eu-repo/semantics/openAccess2024-06-13T19:42:19Zhttp://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 InternacionalCaglieri , Silvanacreativecommons.org/licenses/by-nc-sa/4.0/2026-09-24T12:48:32Zoai:ria.utn.edu.ar:20.500.12272/10957instacron: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 12:48:33.776Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse |
| dc.title.none.fl_str_mv |
Theoretical study of acid acetylation of methylamine |
| title |
Theoretical study of acid acetylation of methylamine |
| spellingShingle |
Theoretical study of acid acetylation of methylamine Caglieri, Silvana AM1 Acetylation Methylamine |
| title_short |
Theoretical study of acid acetylation of methylamine |
| title_full |
Theoretical study of acid acetylation of methylamine |
| title_fullStr |
Theoretical study of acid acetylation of methylamine |
| title_full_unstemmed |
Theoretical study of acid acetylation of methylamine |
| title_sort |
Theoretical study of acid acetylation of methylamine |
| dc.creator.none.fl_str_mv |
Caglieri, Silvana |
| author |
Caglieri, Silvana |
| author_facet |
Caglieri, Silvana |
| author_role |
author |
| dc.subject.none.fl_str_mv |
AM1 Acetylation Methylamine |
| topic |
AM1 Acetylation Methylamine |
| dc.description.none.fl_txt_mv |
Abstract: A theoretical study of acid acetylation of methylamine 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 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol. Fil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina. Peer Reviewed |
| description |
Abstract: A theoretical study of acid acetylation of methylamine 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 3-21+G* basis set. Energies were calculated using the AM1. The energy of activation for the reaction was 8.85 kcal/mol. |
| publishDate |
2014 |
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2014 2024-06-13T19:42:19Z 2024-06-13T19:42:19Z |
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info:eu-repo/semantics/report info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_18gh info:ar-repo/semantics/informeTecnico |
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report |
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publishedVersion |
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http://hdl.handle.net/20.500.12272/10957 - |
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http://hdl.handle.net/20.500.12272/10957 |
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- |
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eng |
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eng |
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info:eu-repo/semantics/openAccess 2024-06-13T19:42:19Z http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 Internacional Caglieri , Silvana creativecommons.org/licenses/by-nc-sa/4.0/ |
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openAccess |
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2024-06-13T19:42:19Z http://creativecommons.org/licenses/by-nc-nd/4.0/ Attribution-NonCommercial-NoDerivatives 4.0 Internacional Caglieri , Silvana creativecommons.org/licenses/by-nc-sa/4.0/ |
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pdf application/pdf |
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Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional |
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