SYNTHESIS, CHARACTERIZATION AND COMPUTATIONAL STUDIES OF (E)-2-{[(2-AMINOPYRIDIN-3-YL)IMINO]-METHYL}-4,6-DI-TERT-BUTYLPHENOL

Carreño, Alexander; Vega, Andres; Zarate, Ximena; Schott, Eduardo; Gacitúa, Manuel; Valenzuela, Ninnette; Preite, Marcelo; Manríquez, Juan M.; Chávez, Ivonne

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, H-1-NMR, C-13-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.

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Título según WOS: SYNTHESIS, CHARACTERIZATION AND COMPUTATIONAL STUDIES OF (E)-2-{[(2-AMINOPYRIDIN-3-YL)IMINO]-METHYL}-4,6-DI-TERT-BUTYLPHENOL
Título según SCOPUS: Synthesis, characterization and computational studies of (e)-2-{[(2-aminopyridin-3-yl) imino]-methyl}-4,6-di-tert-butylphenol
Título de la Revista: QUIMICA NOVA
Volumen: 37
Número: 4
Editorial: SOC BRASILEIRA QUIMICA
Fecha de publicación: 2014
Página de inicio: 584
Página final: U19
Idioma: English
URL: http://www.gnresearch.org/doi/10.5935/0100-4042.20140098
DOI:

10.5935/0100-4042.20140098

Notas: ISI, SCOPUS