Theoretical study of alkaline acetylation of aniline

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dc.creatorCaglieri, Silvia
dc.creatorMacaño, Héctor
dc.creatorZanel, Pamela
dc.date.accessioned2025-03-07T19:45:02Z
dc.date.issued2010
dc.description.abstractA 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.
dc.description.affiliationFil: Caglieri, Silvia. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
dc.description.affiliationFil: Macaño, Héctor. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
dc.description.affiliationFil: Zanel, Pamela. Universidad Tecnológica Nacional. Regional Córdoba. Centro de Investigación en Química Ambiental; Argentina.
dc.formatpdf
dc.identifier.urihttp://hdl.handle.net/20.500.12272/12324
dc.language.isoen
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.holderHéctor Macaño
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.useCC BY-NC-ND (Autoría-No comercial-No derivadas)
dc.subjectacetylation
dc.subjectaniline
dc.subjectDFT
dc.subjectMP2
dc.subjectamide
dc.titleTheoretical study of alkaline acetylation of aniline
dc.typeinfo:eu-repo/semantics/report
dc.type.versionpublisherVersion

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