Theoretical study of acid acetylation of dimethylamine

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dc.creatorCaglieri, Silvana
dc.creatorPagnan, Mariángeles
dc.creatorZanel, Pamela
dc.date.accessioned2024-06-14T15:36:08Z
dc.date.available2024-06-14T15:36:08Z
dc.date.issued2014
dc.description.abstractA theoretical study of acid acetylation of dimethylamine 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 6-31+G* basis set. Energies were calculated using the MP2. The energy of activation for the reaction was 8.05 kcal/mol.es_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: Pagnan, Mariángeles. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.affiliationZanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.formatpdfes_ES
dc.identifier.doi-
dc.identifier.urihttp://hdl.handle.net/20.500.12272/10970
dc.language.isoenges_ES
dc.rightsopenAccesses_ES
dc.rights.holderCaglieri Silvana, Pagnan Mariángeles, Zanel Pamelaes_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.rights.uriAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.usecreativecommons.org/licenses/by-nc-sa/4.0/es_ES
dc.subjectAcetylationes_ES
dc.subjectGeometry optimizationes_ES
dc.subjectDFTes_ES
dc.subjectB3LYPes_ES
dc.titleTheoretical study of acid acetylation of dimethylaminees_ES
dc.typeinfo:eu-repo/semantics/reportes_ES
dc.type.versionacceptedVersiones_ES

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