Examinando por Autor "Valenzuela, Ninnette"

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    Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol
    (Sociedade Brasileira de Química, 2014) Carreño, Alexander; Vega, Andrés; Zarate, Ximena; Schott, Eduardo; Gacitúa, Manuel; Valenzuela, Ninnette; Preite, Marcelo; Manríquez, Juan M.; Chávez, Ivonne
    (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.