Experimental and theoretical investigation of molecular structure and charge transfer within some transfer within some 8-hydroxyquinoline derivatives
MASSIP, S.
Imagerie Moléculaire et Nanobiotechnologies - Institut Européen de Chimie et Biologie [IECB]
< Reduce
Imagerie Moléculaire et Nanobiotechnologies - Institut Européen de Chimie et Biologie [IECB]
Language
en
Article de revue
This item was published in
International Journal of Engineering Sciences and Research Technology. 2016-06, vol. 5, n° 6, p. 209-221
English Abstract
A serie of novel 8-hydroxyquinoline derivatives: 5-HHQ, 5-MHQ, 5-EHQ and 5-PHQ were synthesized and characterized by means of IR, 1H and 13C NMR spectroscopic analysis. The crystal structures of 5-EHQ and 5-PHQ were solved ...Read more >
A serie of novel 8-hydroxyquinoline derivatives: 5-HHQ, 5-MHQ, 5-EHQ and 5-PHQ were synthesized and characterized by means of IR, 1H and 13C NMR spectroscopic analysis. The crystal structures of 5-EHQ and 5-PHQ were solved by X-ray diffraction measurements on single crystal, the two others on powder samples. The UV–Visible spectra of molecules were performed in acetonitrile and ethanol. Density Functional Theory (DFT) and Hartree Fock (HF) methods have been used to determine its optimized geometrical parameters. Theoretical calculations such as HOMO-LUMO energies in fundamental state, in acetonitrile and ethanol, electronic dipole moments and atomic charges distribution were carried out for the title molecules using DFT (B3LYP) method at 6-311G (d, p) set. The results give us some explanation on the molecular structures, the intra charge transfer, relationships between the number of carbons connected to 5-hydroxymethyl-8-hydroxyquinoline and the bioactivity of selected derivatives.Read less <
English Keywords
Charge transfer
DFT-HF
8-hydroxyquinoline
X-ray
UV-Visible
Bioactivity
Origin
Hal imported