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

Quimica nova

Valenzuela, Ninnette¹  Preite, Marcelo¹  Manríquez, Juan M.¹  Gacitúa, Manuel¹  Chávez, Ivonne¹  Vega, Andrés²  Carreño, Alexander²  Schott, Eduardo³  Zarate, Ximena³ 

[1] Pontificia Universidad Católica de Chile, Santiago, Chile;Universidad Andrés Bello, Santiago, Chile;Universidad Bernardo O´Higgins, Santiago, Chile

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 accordingto a previous literature report, with modifications, and was characterized byUV-vis, FTIR, 1H-NMR, 13C-NMR, HHCOSY, TOCSY and cyclicvoltammetry. Computational analyses at the level of DFT and TD-DFT were performedto study its electronic and molecular structures. The results of these analyseselucidated the behaviors of the UV-vis and electrochemical data. Analysis ofthe transitions in the computed spectrum showed that the most important bandis primarily composed of a HOMO→LUMOtransition, designated as an intraligand (IL) charge transfer.

【 授权许可】

CC BY