Journal
QUIMICA NOVA
Volume 37, Issue 4, Pages 584-U19Publisher
SOC BRASILEIRA QUIMICA
DOI: 10.5935/0100-4042.20140098
Keywords
intramolecular hydrogen bond; Schiff base; DFT
Categories
Funding
- Proyecto de la Iniciativa Cientifica Milenio del Ministerio de Economia, Fomento y Turismo [RC120001]
- [UNAB-DI-28-10/I]
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(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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