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

Química Nova

Alexander Carreño²  Andrés Vega²  Ximena Zarate¹  Eduardo Schott¹  Manuel Gacitúa¹  Ninnette Valenzuela¹  Marcelo Preite¹  Juan M. Manríquez¹  Ivonne Chávez¹ 

[1] ,Universidad Andrés Bello Facultad de Ciencias Exactas Departamento de Ciencias QuímicasSantiago,Chile

关键词: intramolecular hydrogen bond;    Schiff base;    DFT;   

DOI  :  10.5935/0100-4042.20140098

来源: SciELO

【 摘 要 】

(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.

【 授权许可】

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