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

• Autor(a) principal: Carreño,Alexander
• Data de Publicação: 2014
• Outros Autores: Vega,Andrés, Zarate,Ximena, Schott,Eduardo, Gacitúa,Manuel, Valenzuela,Ninnette, Preite,Marcelo, Manríquez,Juan M., Chávez,Ivonne
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422014000400002
• topic: intramolecular hydrogen bond; Schiff base; DFT

(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.