期刊论文详细信息
Química Nova
Synthesis, characterization and computational studies of (E)-2-{[(2-aminopyridin-3-yl)imino]-methyl}-4,6-di-tert-butylphenol
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
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【 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】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License

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