Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol

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dc.contributor.authorCarreño, Alexander
dc.contributor.authorVega, Andrés
dc.contributor.authorZarate, Ximena
dc.contributor.authorSchott, Eduardo
dc.contributor.authorGacitúa, Manuel
dc.contributor.authorValenzuela, Ninnette
dc.contributor.authorPreite, Marcelo
dc.contributor.authorManríquez, Juan M.
dc.contributor.authorChávez, Ivonne
dc.date.accessioned2016-07-05T15:24:46Z
dc.date.available2016-07-05T15:24:46Z
dc.date.issued2014
dc.descriptionIndexación: Web of Science; Scielo.es
dc.description.abstract(E)-2-{[(2-Aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butyl-phenol ( 3: ), a ligand containing an intramolecular hydrogen bond, was prepared according to a previous literature report, with modifications, and was characterized by UV-vis, FTIR, 1H-NMR, 13C-NMR, HHCOSY, TOCSY and cyclic voltammetry. Computational analyses at the level of DFT and TD-DFT were performed to study its electronic and molecular structures. The results of these analyses elucidated the behaviors of the UV-vis and electrochemical data. Analysis of the transitions in the computed spectrum showed that the most important band is primarily composed of a HOMO→LUMO transition, designated as an intraligand (IL) charge transfer.es
dc.description.urihttp://ref.scielo.org/nnv3vg
dc.identifier.citationQuím. Nova vol.37 no.4 São Paulo 2014es
dc.identifier.issn0100-4042
dc.identifier.otherhttp://dx.doi.org/10.5935/0100-4042.20140098
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/964
dc.language.isoenes
dc.publisherSociedade Brasileira de Químicaes
dc.subjectIntramolecular hydrogen bondes
dc.subjectSchiff basees
dc.subjectDFTes
dc.titleSynthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenoles
dc.typeArtículoes
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