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dc.creatorCaglieri, Silvana
dc.creatorServetti, Gustavo Iván
dc.date.accessioned2024-07-29T21:49:27Z
dc.date.available2024-07-29T21:49:27Z
dc.date.issued2015
dc.identifier.citationInternational Chemical Congress of Pacific Basin Societies.2015es_ES
dc.identifier.urihttp://hdl.handle.net/20.500.12272/11185
dc.description.abstractA theoretical study of acetylation of ethylamine catalyzed by Mn2+ ions from the analysis of intermediate of the reaction was carried out. The study of acetylation of amines is of great interest by the utility of its products of reaction and is one of the most frequently used transformations in organic synthesis as it provides an efficient and inexpensive means for protecting amino groups in a multistep synthetic process Acetylation of amine is a nucleophilic substitution reaction. This reaction can be catalyzed by Lewis acid, metallic ion. In reaction mechanism, the metallic ion formed a complex with the oxygen of the acetic anhydride carbonyl, facilitating the polarization of the same and the successive addition of amine at the position to form a tetrahedral intermediate, determining step of the rate of the reaction. In the present theoretical work were investigated the structure and energy of the tetrahedral intermediate of the reaction catalyzed by Mn2+ ions. Geometries of all species involved in the acetylation were made and identified. All of the geometry optimizations were performed by the method at the DFT/B3LYP level of theory and the method MP2. Were adopted the 6-31+G* basis sets. Energies were calculated using the Mechanics-UFF method. Following the same procedure it was identified the geometric parameters and energy of reaction intermediate. The calculations show 66.42 kcal/mol of energy for the tetrahedral intermediate and the energy of activation for the reaction was 17.45 kcal/mol.es_ES
dc.formatpdfes_ES
dc.language.isoenges_ES
dc.rightsopenAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.rights.uriAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.subjectAcetylation of ethylaminees_ES
dc.subjectOrganic synthesises_ES
dc.subjectNucleophilic substitutiones_ES
dc.titleTheoretical study of acetylation of ethylamine catalyzed by Mn2+ionses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holderCaglieri, Silvana; Servetti, Gustavo Ivànes_ES
dc.description.affiliationFil: Caglieri, Silvana. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.affiliationFil: Servetti, Gustavo Ivàn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.peerreviewedPeer Reviewedes_ES
dc.type.versionpublisherVersiones_ES
dc.rights.usehttps://creativecommons.org/licenses/by-nc-sa/4.0/es_ES
dc.identifier.doi-


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