Carreño, AlexanderVega, AndrésZarate, XimenaSchott, EduardoGacitúa, ManuelValenzuela, NinnettePreite, MarceloManríquez, Juan M.Chávez, Ivonne2016-07-052016-07-052014Quím. Nova vol.37 no.4 São Paulo 20140100-4042http://dx.doi.org/10.5935/0100-4042.20140098http://repositorio.unab.cl/xmlui/handle/ria/964Indexación: Web of Science; Scielo.(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.enIntramolecular hydrogen bondSchiff baseDFTArtículo