Theoretical Study on Amines: aniline, N-methylaniline, p-methylaniline and pmethyl-N-methylaniline

dc.creatorCaglieri, Silvana
dc.creatorServetti, Gustavo Iván
dc.creatorPicco, Eduardo
dc.date.accessioned2024-06-14T15:04:49Z
dc.date.available2024-06-14T15:04:49Z
dc.date.issued2024
dc.description.abstractThe acetylation of amines 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. Geometric parameters of reactants: aniline,N-methylaniline,p-methylaniline1 and p-methyl-N-methylaniline were performed in the gas phase using the DFT/B3LYP density functional quantum mechanical method and was adopted the 3-21+G* basis set. Enthalpies of formation were determined using the AM1 method. The table lists the energies, lengths and angles values obtained. Steric effects caused by the additional methyl group might be responsible of an increase of the energy of N-methylaniline compared to aniline and an increase of the energy of p-methyl-N-methylaniline compared to p-methylaniline.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: Servetti, Gustavo Iván. Universidad Tecnológica Nacional. Facultad Regional Córdoba. Centro de Investigación y Transferencia en Ingeniería Química Ambiental; Argentina.es_ES
dc.description.affiliationFil: Picco, Eduardo. 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/20.500.12272/10968
dc.language.isoenges_ES
dc.rightsopenAccesses_ES
dc.rights.holderCaglieri Silvana, Servetti Gustavo Iván, Picco Eduardoes_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.subjectAmineses_ES
dc.subjectOrganic synthesises_ES
dc.titleTheoretical Study on Amines: aniline, N-methylaniline, p-methylaniline and pmethyl-N-methylanilinees_ES
dc.typeinfo:eu-repo/semantics/reportes_ES
dc.type.versionacceptedVersiones_ES

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