Theoretical study of alkaline of aniline

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dc.creatorCaglieri, Silvana
dc.creatorMacaño, Hèctor Rubèn
dc.creatorZanel, Pamela
dc.date.accessioned2024-07-25T21:35:50Z
dc.date.available2024-07-25T21:35:50Z
dc.date.issued2015
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.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: Macaño, Hèctor Rubèn. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.affiliationFil: Zanel, Pamela. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.peerreviewedPeer Reviewedes_ES
dc.formatpdfes_ES
dc.identifier.citationBiological and Environmental Sciences.2015es_ES
dc.identifier.doi-
dc.identifier.urihttp://hdl.handle.net/20.500.12272/11175
dc.language.isoenges_ES
dc.rightsopenAccesses_ES
dc.rights.holderCaglieri , Silvana; Macaño, Hèctor Rubèn; Zanel, Pamelaes_ES
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.rights.uriAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.rights.usehttps://creativecommons.org/licenses/by-nc-sa/4.0/es_ES
dc.subjectAcetylationes_ES
dc.subjectAnilinees_ES
dc.subjectDFTes_ES
dc.subjectMP2es_ES
dc.subjectAmidees_ES
dc.titleTheoretical study of alkaline of anilinees_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.type.versionpublisherVersiones_ES

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