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

Química Nova

Pontificia Universidad Católica de Chile, Santiago, Chile¹  Universidad Andrés Bello, Santiago, Chile¹  Universidad Bernardo O´Higgins, Santiago, Chile¹  Vega, Andrés¹  Preite, Marcelo¹  Valenzuela, Ninnette¹  Carreño, Alexander¹  Manríquez, Juan M.¹  Schott, Eduardo¹  Zarate, Ximena¹  Chávez, Ivonne¹  Gacitúa, Manuel¹ 

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

DOI  :  10.5935/0100-4042.20140098

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown